16 Best Books on Quantum Chemistry

We have compiled a list of the Best Reference Books on Quantum Chemistry, which are used by students of top universities, and colleges. This will help you choose the right book depending on if you are a beginner or an expert. Here is the complete list of Quantum Chemistry Books with their authors, publishers, and an unbiased review of them as well as links to the Amazon website to directly purchase them. If permissible, you can also download the free PDF books on Quantum Chemistry below.

1. Introduction to Quantum Chemistry and Spectroscopy

 
1."Molecular Quantum Mechanics" by P W Atkins
“Molecular Quantum Mechanics” Book Review: This book is a guide for quantum chemistry, covering computational techniques, scattering theory, and applications. It explains electronic structure calculations and their practical implications with 330 illustrations, worked examples, and exercises. This book is suitable for senior chemistry students who want a comprehensive understanding of the subject.

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2."Molecular Spectroscopy" by I N Levine
“Molecular Spectroscopy” Book Review: This book is an organized introduction to molecular spectroscopy, covering rotational, vibrational, and electronic spectroscopy. The author presents complex concepts in an easy-to-understand way, making it accessible to readers with limited prior knowledge. The book includes many examples and exercises to help readers understand the material better. This book is a valuable reference for anyone who wants to learn more about this interesting field of study.

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3."Modern Quantum Chemistry" by A Szabo and N S Ostlund
“Modern Quantum Chemistry” Book Review: This book introduces the Hartree-Fock approximation in quantum chemistry, covering mathematical concepts, basic techniques, and notations. It explains configuration interaction (Cl) and independent electron pairs and emphasizes the importance of Green’s function. The book examines the electronic structure and properties of molecules, covering topics from basic techniques to advanced topics. It is designed for undergraduate students in physical chemistry.

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4."Advanced Quantum Chemistry" by Hendrik F Hameka
“Advanced Quantum Chemistry” Book Review: The book covers a wide range of topics, including molecular structure, electronic properties, and spectroscopy. It is valuable resource for advanced students and researchers in the field of quantum chemistry. The book is well-organized and includes numerous examples and exercises to help readers deepen their understanding of the subject matter.

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5."Lectures on Quantum Mechanics" by Paul A M Dirac
“Lectures on Quantum Mechanics” Book Review: This book comprehensively examines the mathematical methods employed in quantum mechanics, covering essential topics such as the Hamiltonian method, the problem of quantization, and quantization on both flat and curved surfaces. Furthermore, the text offers an introduction to visualizing quantum theory using classical mechanics and relativistic quantum theory on curved surfaces. This book is mainly designed as a guide for physics and chemistry students.

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6."Quantum States and Scattering in Semiconductor Nanostructures" by Gerald Bastard and Francesca Carosella
“Quantum States and Scattering in Semiconductor Nanostructures” Book Review: This book provides a comprehensive guide to quantum states and scattering in semiconductor nanostructures, featuring a diverse range of exercises with explained solutions. The text delves into various topics, including electron states and scattering in nanostructures, as well as practical aspects of quantum states and variational and perturbation approaches. Moreover, it offers an in-depth examination of two-dimensional materials, eigenstates of nanostructures, and scattering mechanisms. The book caters to the needs of students studying physics, nanotechnology, and materials science, with exercises and comprehensive solutions modeling real electron states and dispersion in nanostructures. It proves to be a valuable resource for those seeking a deeper understanding of the subject matter.

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7."Quantum Mechanics" by Franz Schwabl and R Kates
“Quantum Mechanics” Book Review: This comprehensive book provides in-depth explanations and references for all topics related to quantum mechanics, starting with an introductory chapter and covering the fundamental postulates, historical development, analysis of experiments, and a wide range of applications and new ideas. The step-by-step explanations of all illustrations ensure clarity and understanding. The book traces the development of the fundamental postulates, starting from the historical creation of interference experiments. It is an indispensable resource for scientists and researchers seeking to deepen their understanding of quantum mechanics.

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2. Advanced Quantum Chemistry

 
1."Quantum Chemistry" by I N Levine
“Quantum Chemistry” Book Review: This book serves as a comprehensive guide for professionals across all branches of chemistry, covering essential topics such as quantum mechanics, atomic structure, and molecular electronics. The book explores the current utility and limitations of quantum-mechanical methods for measuring molecular properties, using examples to illustrate the concepts. Key topics discussed in the book include the Schrödinger equation, harmonic oscillator, angular momentum, hydrogen atom, and quantum mechanics theorems, as well as electron spin, Pauli theory, Hellmann-Feynman theorem, and Virial theorem.

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2."Density Functional Theory of Atoms and Molecules" by R G Parr and W Yang
“Density Functional Theory of Atoms and Molecules” Book Review: This book provides an in-depth exploration of the density-functional theory of the electronic structure of matter, including its application to atoms and molecules. Readers will gain a comprehensive understanding of key concepts such as electronegativity, strength and softness, and chemical reactivity. This resource is ideal for physicists, chemists, and advanced chemistry students seeking to deepen their knowledge in this field.

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3."Advanced Quantum Chemistry I" by Thomas B Adler
“Advanced Quantum Chemistry I” Book Review: This two-volume book delves into the topic of modern wave functions, with a focus on the closed-shell MP2 theory. The first volume covers the basics of the subject, including effective working equations of MP2 derived using second quantization. The relation of MP2 to Rayleigh-Schrödinger perturbation theory is also explained, along with an exploration of the functional Hylleraas MP2. The book is aimed at undergraduate students in physical chemistry seeking a detailed understanding of this subject. The second volume delves deeper into the topic, covering MP2 Hylleraas functions and working equations step-by-step.

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4."Advanced Quantum Chemistry II" by Thomas Adler
“Advanced Quantum Chemistry II” Book Review: This book is the second part of a comprehensive series on explicitly correlated methods in quantum chemistry. It focuses specifically on Kutzelnigg-type wave functions and their rationale, with a detailed exploration of the functional MP2-F12 Hylleraas and its basic matrix elements. The book also covers various approximations of the MP2-F12 theory, and discusses the strong orthogonality projector and its effects. This resource is aimed at undergraduate students in physical chemistry seeking a deeper understanding of this subject. It is important to note that reading the first part of the series is necessary for better comprehension of the material presented in this book.

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5."Quantum Chemistry" by Donald A McQuarrie
“Quantum Chemistry” Book Review: This book provides an introduction to the fundamentals of Quantum Chemistry, including a detailed exploration of computational chemistry programs for calculating molecular properties. It includes a step-by-step guide to performing SCF calculations of a helium atom, as well as an overview of the Hartree-Fock method and post-Hartree-Fock procedures for calculating molecular properties. The book has been recently updated and revised to ensure accuracy and relevance. This resource is ideal for students and professionals seeking to deepen their understanding of Quantum Chemistry and computational chemistry programs.

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6."Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory" by Attila Szabo and Neil S Ostlund
“Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory” Book Review: This book offers a comprehensive introduction to modern quantum chemistry, covering a range of important topics including mathematical reviews, many-electron wave functions and operators, the Hartree-Fock approximation, and configuration interaction. The book also covers pair and coupled pair theories, many-body perturbation theories, and the one-particle many-body Green’s function. Each chapter includes notes and suggestions for further reading, making it easy for readers to review and deepen their understanding of the material presented. This resource is well-suited for advanced students of physics and chemistry seeking a comprehensive guide to modern quantum chemistry.

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7."Principles and Applications of Quantum Chemistry" by V P Gupta
“Principles and Applications of Quantum Chemistry” Book Review: This book provides an in-depth exploration of the basic principles and practical applications of quantum chemistry. Its main chapters cover the fundamental principles of quantum chemistry, many-electron atoms and self-consistent field theory, and self-consistent field molecular orbital theory. Additionally, the book covers approximate molecular orbital theories, density functional theory, time-dependent methods, electron density analysis, and electrostatic potential. Each chapter is supplemented with a list of references and further reading resources to help students deepen their understanding of the material. This resource is ideal for advanced students of physics and chemistry seeking a comprehensive guide to quantum chemistry.

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8."Quantum Chemistry: Through Problems and Solutions" by R K Prasad
“Quantum Chemistry: Through Problems and Solutions” Book Review: This book is a valuable resource for students studying a variety of courses in quantum chemistry. It provides a comprehensive explanation of harmonic oscillators, with each chapter exploring related problems and applications. The book also includes numerous diagrams, examples, and exercises to help students better understand the subject matter.

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9."Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations" by Michael P Mueller
“Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronics Structure Computations” Book Review: This book is designed to be user-friendly and well-organized for students. It begins with an overview of classical mechanics and the fundamentals of quantum mechanics. The book covers various topics such as rotational motion, approximation techniques, particles encountering finite potential energy, and vibrational spectroscopy of diatomic molecules. It also provides detailed explanations of vibrational spectroscopy of polyatomic molecules, atomic structure and spectra, and methods for molecular electronic structure computations.

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We have put a lot of effort into researching the best books on Quantum Chemistry and came out with a recommended list and their reviews. If any more book needs to be added to this list, please email us. We are working on free pdf downloads for books on Quantum Chemistry and will publish the download link here. Fill out this Quantum Chemistry books pdf download" request form for download notification.

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