The aim of this graduate-level textbook is to present and explain, at other than a superficial level, modem ab initio approaches to the calculation of the electronic structure and properties of molecules. The first three chapters contain introductory material culminating in a thorough discussion of the Hartree-Fock approximation.The remaining four chapters describe a variety of more sophisticated approaches, which improve upon this approximation.Among the highlights of the seven chapters are (1) a review of the mathematics (mostly matrix algebra) required for the rest of the book, (2) an introduction to the basic techniques, ideas, and notations of quantum chemistry, (3) a thorough discussion of the Hartree-Fock approximation, (4) a treatment of configuration interaction (Cl) and approaches incorporating electron correlation, (5) a description of the independent electron pair approximation and a variety of more sophisticated approaches that incorporate coupling between pairs, (6) a consideration of the perturbative approach to the calculation of the correlation energy of many-electron systems and (7) a brief introduction to the use of the one-particle many-body Green's function in quantum chemistry.Over 150 exercises, designed to help the reader acquire a working knowledge of the material, are embedded in the text. The book is largely self-contained and requires no prerequisite other than a solid undergraduate physical chemistry course; however, some exposure to quantum chemistry will enhance the student's appreciation of the material. Clear and well-written, this text is ideal for the second semester of a two-semester course in quantum chemistry, or for a special topics course. Read more

Quantum theory is the most revolutionary discovery in physics since Newton. This book gives a lucid, exciting, and accessible account of the surprising and counterintuitive ideas that shape our understanding of the sub-atomic world. It does not disguise the problems of interpretation that still remain unsettled 75 years after the initial discoveries. Uncertainty, probabilistic physics, complementarity, the problematic character of measurement, and decoherence are among the many topics discussed. This volume offers the listener access to one of the greatest discoveries in the history of physics and one of the outstanding intellectual achievements of the 20th century. Read more

What are the fundamental forces that govern the universe, and how do they shape its structure and evolution?Why is the study of dark matter and dark energy crucial for understanding the universe's origin?What role does information theory play in decoding the secrets of the cosmos, and how does it relate to the origin of life?How has our understanding of the Big Bang evolved over time?What can quantum fluctuations in the early universe tell us about the nature of reality?What are black holes, and why are scientists so interested in them?What is the Unified Field Theory?What was before the Big Bang?Introducing "The Cosmic Code: A Journey to the Origin of the Universe" – your essential companion for unraveling the enigmatic mysteries and underlying principles that govern the cosmos.🌌 Unlocking the Universe: Embark on an awe-inspiring journey into the depths of space and time, exploring the foundations of the universe and the forces that shape its evolution. From the birth of stars to the elusive nature of dark matter and dark energy, delve into the cosmic wonders that have captivated humanity for millennia.🌠 Evolution of Cosmology: Trace the history of cosmological research from its early beginnings to the forefront of modern astrophysics. Follow the footsteps of pioneering thinkers as they revolutionize our understanding of the cosmos, from the Copernican revolution to the discovery of cosmic microwave background radiation.🌟 Information Theory and the Universal Code: Delve into the fascinating world of information theory and its profound implications for our understanding of the universe. Explore the role of information in the origin of life, the structure of DNA, and the formation of cosmic structures, unveiling the cosmic code that underlies reality itself.🔭 Big Bang and Quantum Information: Unravel the mysteries of the Big Bang and the quantum realm, uncovering the fundamental principles that govern the birth and evolution of the universe. From the discovery of cosmic microwave background radiation to the enigma of black hole information paradox, explore the intersection of quantum mechanics and cosmology.🌌 Quest for a Cosmic Code: Embark on a quest for a unified theory of everything, seeking to unlock the ultimate secrets of the cosmos. Explore cutting-edge research in quantum information-based models, cognitive ecological models, and the mathematical code that governs the fabric of reality itself.🔍 At the Origins: Before the Big Bang: Peer beyond the veil of cosmic history and contemplate the mysteries that preceded the birth of the universe. Explore speculative theories about the multiverse, parallel universes, and the simulation hypothesis, unraveling the cosmic code that transcends space and time.Whether you're a seasoned astronomer or a curious beginner, "The Cosmic Code" invites you to embark on a journey of discovery and enlightenment. It offers insights and explanations in language accessible to anyone eager to explore the wonders of the universe. Prepare to expand your mind and deepen your understanding of the universe as you unlock the secrets of the cosmic code!© 2024 All rights reserved. Read more

The Nature of the Chemical Bond provides a general treatment, essentially nonmathematical, of present (as of 1960) knowledge about the structure of molecules and crystals and the nature of the chemical bond.Among the new features in the third edition are a detailed resonating-valence-bond theory of electron-deficient substances, such as the boranes and ferrocene; a chemical theory of the electronic structure of metals and intermetallic compounds; a discussion of the role of the hydrogen bond in the structures of proteins and nucleic acids; the electroneutrality principle; and other new principles of molecular structure. Read more

Quantum mechanics embraces the behavior of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, exploring the fundamental physical principles that explain how all matter behaves.With the clarity of exposition and extensive learning features that have established the book as a leading text in the field, Molecular Quantum Mechanics takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules. Lucid explanations and illuminating artworks help to visualise the many abstract concepts upon which the subject is built.Fully updated to reflect the latest advances in computational techniques, and enhanced with more mathematical support and worked examples than ever before, Molecular Quantum Mechanics remains the ultimate resource for those wishing to master this important subject.Online Resource CentreFor students:Interactive worksheets to help students master mathematical concepts through hands-on learningSolutions to selected exercises and problemsFor registered adopters of the book:Figures in electronic formatSolutions to all exercises and problems Read more

Discover the wonder of Quantum Physics and its application in technology, science, and human consciousness—even if science has never been your strength.Do you feel like Quantum Physics is beyond your grasp?Are you overwhelmed by complex Quantum concepts?Are you curious about Quantum Physics, but feeling stuck?You may wonder why this branch of science is so mysterious and appealing all at once… and wish that you could grasp its meaning, significance, and application to your life, well-being, and consciousness.And now you can!In this book you’ll learn the Quantum principles we rely on in our day-to-day lives and how they impact human health and well-being. Concepts such as interconnectedness apply to the mind-body connection, revealing the interaction between psychological factors and physical health.You’ll discover how consciousness arises from quantum processes within the brain, sparking fascinating discussions about the nature of consciousness and its link to the physical world.If quantum physics has always piqued your interest, then you’re in great company. The worldwide curiosity about this branch of knowledge shows that you don’t need a science degree to grasp its significance.If you’re looking for a guide that simplifies complex concepts and delves into the most fascinating facts about quantum physics, then this book is exactly what you’re looking for.Within its pages, you will discover:An introduction to quantum physics—how this branch of modern physics revolutionized our idea of the structure of the atom—delve into the fascinating findings of scientists like Planck, Bohr, and HeisenbergExactly what wave-particle duality is—and how it reveals that particles can exhibit both wave-like and particle-like properties, depending on two vital phenomenaHeisenberg’s uncertainty principle—find out why we cannot know both the position and speed of a particle with perfect accuracyQuantum superposition and why a quantum system exists as the result of the superimposition of many of its states—presenting Schrodinger's cat, that can be alive and dead at the same timeThe mystery of tunneling resolved—how a particle can penetrate through a potential energy barrier that is higher in energy than its own kinetic energy—and how processes such as photosynthesis rely on tunnelingHow quantum entanglement ends the idea of locality and states that objects can be influenced by much more than their immediate surroundingsHow quantum computing is considered a powerful and more efficient challenger to current cryptography methods than classic computingThe numerous biological processes that rely on quantum mechanics, plus the potential of quantum physics to unravel the inner workings of the human consciousness🎁4 bonuses for those who wish to explore the world of Quantum Physics more deeply—a Glossary of Key Terms, Further Reading and Resources, Philosophical Reflections, and Quantum Techniques for Enhanced Wellness!And much more.“It all sounds a bit too complex for me,” you may initially think.This book will reveal how easy and graspable even the most profound concepts are. You'll find real-life analogies that make these concepts accessible and enjoyable and the role they play in everything from cybersecurity to boosting your physical and mental well-being.If you’re ready to dive into the mysteries of science, the human mind, and the quantum world, then scroll up and click “Add to Cart” now. Read more

This monograph is a fundamental reference for scientists and engineers who encounter spin processes in their work. The author, Ilya Kuprov, derives the concept of spin from basic symmetries and gives an overview of theoretical and computational aspects of spin dynamics: from Dirac equation and spin Hamiltonian, through coherent evolution and relaxation theories, to quantum optimal control, and all the way to practical implementation advice for parallel computers. Read more

A graduate-level text that examines the semiclassical approach to quantum mechanicsPhysical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-space, and coordinate-space pathway to greater understanding.Filled with practical examples and applications, The Semiclassical Way to Dynamics and Spectroscopy is a comprehensive presentation of the tools necessary to successfully delve into this unique area of quantum mechanics.A comprehensive approach for using classical mechanics to do quantum mechanicsMore than two hundred figures to assist intuitionEmphasis on semiclassical Green function and wave packet perspective, as well as tunneling and spectroscopyChapters include quantum mechanics of classically chaotic systems, quantum scarring, and other modern dynamical topics Read more

Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided. With the description of the algorithms and the presentation of the results of various simulations from the areas material science, nanotechnology, biochemistry and astrophysics, the reader of this book will be able to write his own programs for molecular dynamics step by step and to run successful experiments. Read more

This is the fourth edition of the successful textbook on computational chemistry which continues to provide a comprehensive introduction to the theory and practice of computational chemistry. Notable updates include a review of references up to mid-2023, encompassing recent developments in scientific journals, books, and software. The evolving prominence of density functional theory (DFT) is emphasized, and attention is given to the increasing application of artificial intelligence in computational chemistry. The book maintains key features from the previous edition, delving into the mathematical intricacies of ab initio and density functional methods at an introductory level. Clear explanations of matrix methods are provided, offering a direct approach to obtaining energy levels and molecular orbitals. Additionally, each chapter includes sets of "Easier" and "Harder" drill questions, with suggested answers at the end of the book, enhancing the learning experience. The book is intended for upper-year undergraduate and graduate students studying computational and theoretical chemistry and for self-study by researchers in universities and industry to whom computational chemistry may be useful. Read more

This textbook presents the fundamentals of statistical thermodynamics and electronic structure theory and focuses on introducing the central concepts of thermodynamics and their relation to microscopic theories in a conceptually clear and simple way. The emphasis is on the description of what is going on at the microscopic level, which allows readers to understand the various facets of entropy as the fundamental driving force of all material behaviors. An atomistic perspective is introduced from the beginning, highlighting the importance of molecular structure and microscopic degrees of freedom for understanding the thermodynamic properties of materials, such as heat capacity and magnetization. Because of their importance in various research fields, classical and quantum aspects are treated equally, allowing modern research topics to be addressed with molecular simulation and electronic structure theory. It is a valuable resource for undergraduate and graduate students in chemistry,physics, and materials science, and its modular structure makes it suitable for any reader. Read more

Numerical methods are the mathematical procedures that approximate the solution of complex mathematical problems into much simpler form and which find a wide variety of use while solving complex Physical Chemistry problems. This book aims to aide in understanding of such numerical methods including solving complex differential equations and numerical differentiation & integration. Moreover it also explains various statistical tests used in Analytical Chemistry for data analysis. The author has tried to include as many example from Chemistry problems for a better understanding of the methods. Read more

Calculating theoretical and percent yield is a fundamental skill for the laboratory. This book primarily targets Organic Chemistry Laboratory courses at the high school or college and university level, as a supplemental resource to help students master this skill. It begins with simple examples from everyday life, demonstrates the importance of balancing the equation, addresses the role of the mole in these computations, discusses different types of liquids, considers the role of significant figures, and culminates with the planning of syntheses. There are suggestions for further reading as well as practice problems and questions to ensure mastery.Begins with examples from everyday life that enable students to understand the concepts of theoretical and percent yield before applying those concepts to the laboratory.Addresses the necessity of balancing the reaction equation, the centrality of the mole in these calculations, and the role of significant figures in reporting the answer.Explains how to approach the calculations when using neat liquids or solutions.The culmination of this text is the use of the same thought processes to plan the amounts of reactants needed for syntheses of desired quantities of product.All of the problems in the book include detailed solutions with accompanying text to explain the answers and ancillaries also include suggestions for further reading. Read more

Physical chemistry centers on the development of mathematical models to understand and predict chemical properties and reactivity. At its core, physical chemistry is composed of fundamental ideas and theories that explain general behavior qualitatively, as well as the ability to describe specific chemical systems in an accurate, quantitative manner.These quantum mechanics and spectroscopy lecture notes are addressed to undergraduate students majoring in chemistry, physics, mathematics, and computer science. Beyond the main topics of quantum mechanics, spectroscopy, and bonding, these lectures describe the history of quantum mechanics, develop needed mathematics, refer to modern applications, and introduce computational chemistry concepts.The pedagogical philosophy behind these lectures is to present ideas through pictures, words, and equations. Intuitive understanding is developed with diagrams, examples, and explanations. Mathematical definitions and derivations are provided with details that make the material as broadly accessible as possible.Specific topics include:Historical Background of Quantum MechanicsClassical Wave Equation ConceptsSchrodinger Equation and Particle in a BoxPostulates of Quantum MechanicsHarmonic Oscillator and Vibrational SpectroscopyRigid Rotor and Rotational SpectroscopyAngular Momentum and Hydrogen AtomApproximate MethodsMulti-Electron AtomsMolecular Orbital Theory Read more

Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation resultsGives a rounded overview by showing fundamental background information in practice via new examples in a range of key fieldsProvides online access to new data, algorithms and tutorial slides to support and encourage practice and learning Read more

This undergraduate-level textbook offers a unique and in-depth approach to the study of thermodynamics and statistical mechanics. It covers the fundamentals of thermodynamics using both traditional and postulatory approaches, including origin of the concept of thermodynamic entropy, Euler’s equation, Gibbs-Duhem relations, stability of equilibrium, and the concept of thermodynamic potentials, and that of independent thermodynamic observables. The book then delves into the microscopic foundation of thermodynamics, starting with the kinetic theory and highlighting its historical development. Boltzmann's concept of entropy is explored, along with its applications in deriving Planck’s, Bose’s, Bose-Einstein, and Fermi-Dirac distribution functions. The formal structure of classical and quantum statistical mechanics is built based on the concept of statistical entropy and the maximum entropy principle and used to investigate in detail the thermodynamic properties of ideal classical and quantum systems. The book also covers phase transitions, simple theory of critical phenomena, and the theory of interacting van der Waals gases. Throughout the text, the book provides historical context, enriching the reader's understanding. This textbook is a valuable resource for undergraduate physics students, offering comprehensive coverage, including overlooked topics, and a historical perspective on thermodynamics and statistical mechanics. Read more

Jolpic Science! Atomic Theory for Kids Part ThreeThis is the third book of the 'Atomic Theory for Kids' book series, and this book makes the series complete. In the previous two books, we discussed the science of the atoms and other subatomic particles.After the discovery of the atom, several scientific experiments were performed, and scientists came to know that an atom consists of three kinds of particles, electrons, protons, and neutrons. The protons and the neutrons make the nucleus of the atom, and the electrons revolve around it.The behavior of electrons was found mysterious. In the beginning, scientists considered electrons as particles, and all the previous atomic models were based on the particle nature of electrons. But in several experiments, it was found later that electrons also behave like waves. Therefore, the atomic model needed modification considering the wave property of electrons.In this book, we are going to discuss the wave nature of electrons. It will reveal how atomic orbitals get their shapes, and how overlapping of atomic orbitals forms covalent bonds in molecules.Contents:Particle & WaveElectromagnetic WaveWave-Particle DualityParticle Nature of Light, Photoelectric Effect, and The Energy of a Wave According to Classical and Quantum theoryUncertainty PrincipleWave MechanicsSchrödinger Equation and Hydrogen AtomThe Periodic Table RevisitedNoble Gas Electronic ConfigurationIons & Ionic BondingSharing of Electrons and Covalent BondingSigma (σ) bond and pi (π) bondHybridizationCovalent Bonding in Some CompoundsKey features of the book:Premium cover design.Attractive color (premium quality) interior.8.5 inches by 8.5 inches size.Ideal for kids ages 5 - 14.About Jolpic Kidz:Jolpic Kidz is a publishing company specialized in educational books for kids. Read more

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.  Read more

Discover the wonder of Quantum Physics and its application in technology, science, and human consciousness—even if science has never been your strength.Do you feel like Quantum Physics is beyond your grasp?Are you overwhelmed by complex Quantum concepts?Are you curious about Quantum Physics, but feeling stuck?You may wonder why this branch of science is so mysterious and appealing all at once… and wish that you could grasp its meaning, significance, and application to your life, well-being, and consciousness.And now you can!You’ll learn the Quantum principles we rely on in our day-to-day lives and how they impact human health and well-being. Concepts such as interconnectedness apply to the mind-body connection, revealing the interaction between psychological factors and physical health.You’ll discover how consciousness arises from quantum processes within the brain, sparking fascinating discussions about the nature of consciousness and its link to the physical world.If you’re looking for a guide that simplifies complex concepts and delves into the most fascinating facts about quantum physics, then this book is exactly what you’re looking for.Within its pages, you will discover:An introduction to quantum physics—how this branch of modern physics revolutionized our idea of the structure of the atom—delve into the fascinating findings of scientists like Planck, Bohr, and HeisenbergExactly what wave-particle duality is—and how it reveals that particles can exhibit both wave-like and particle-like properties, depending on two vital phenomenaHeisenberg’s uncertainty principle—find out why we cannot know both the position and speed of a particle with perfect accuracyQuantum superposition and why a quantum system exists as the result of the superimposition of many of its states—presenting Schrodinger's cat, that can be alive and dead at the same timeThe mystery of tunneling resolved—how a particle can penetrate through a potential energy barrier that is higher in energy than its own kinetic energy—and how processes such as photosynthesis rely on tunnelingHow quantum entanglement ends the idea of locality and states that objects can be influenced by much more than their immediate surroundingsHow quantum computing is considered a powerful and more efficient challenger to current cryptography methods than classic computingThe numerous biological processes that rely on quantum mechanics, plus the potential of quantum physics to unravel the inner workings of the human consciousness🎁4 bonuses for those who wish to explore the world of Quantum Physics more deeply—a Glossary of Key Terms, Further Reading and Resources, Philosophical Reflections, and Quantum Techniques for Enhanced Wellness!And you’ll receive another Bonus, “Quantum Physics for Kids”, so you can share this insightful knowledge with your children!Everyday Applications: Discover how quantum principles apply to daily life, making complex ideas simple and relatable.🎁5 Bonus Experiments: Delve deeper with bonus experiments and activities, enabling young scientists to experiment and learn by doing.Understandable & Engaging for Kids: This book simplifies complex concepts using stories, relatable examples, and hands-on experiments, ensuring a fun, exciting, interactive and easy learning experience.If you’re ready to dive into the mysteries of science, the human mind, and the quantum world while sparking your child’s curiosity, then scroll up and click “Add to Cart” now. Read more

This Solutions Manual accompanies the second edition of Donald McQuarrie s Quantum Chemistry. It contains each of the more than 700 problems in the text, followed by a detailed solution. Written by chemistry faculty members Helen O. Leung and Mark D. Marshall, both of Amherst College, in conjunction with Prof. McQuarrie, each solution combines the clarity the authors use in teaching the same material in their own classrooms with the rigor appropriate to learning and appreciating an introduction to quantum chemistry. Both Helen Leung and Mark Marshall are recipients of the Henry Dreyfus Teacher-Scholar Award. They bring to the manual the insight gained from years of using quantum mechanics as spectroscopists with active research programs along with strong, effective pedagogy. Read more