April 17, 2021

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Elementary Methods of Molecular Quantum Mechanics

Elementary Methods of Molecular Quantum Mechanics
Author : Valerio Magnasco
Publisher : Elsevier
Release Date : 2006-12-20
Category : Science
Total pages :748
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Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. * Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics * Simplifies all mathematical formulae for the reader * Provides educational training in basic methodology

Elementary Molecular Quantum Mechanics

Elementary Molecular Quantum Mechanics
Author : Valerio Magnasco
Publisher : Elsevier
Release Date : 2013-08-07
Category : Science
Total pages :1012
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The second edition of Elementary Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations. This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter. Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics Simplifies all mathematical formulae for the reader Provides educational training in basic methodology

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics
Author : R. McWeeny
Publisher : Unknown
Release Date : 1992
Category : Science
Total pages :573
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The last twenty years have seen remarkable advances in molecular quantum mechanics. The traditional methods expounded in the first successful edition of this book have been implemented on a grand scale. In the Second Edition, McWeeny has completely revised the text and has added a wealth of new material and example problems. Key Features * Self-contained development of modern quantum theory of molecular electronic structure and properties * Assumes only an elementary quantum mechanics background * Mathematical methods (vector spaces, representations, group theory, etc.) built up as required * Latest advances (use of second quantization, unitary group, propagators all developed assuming no previous knowledge)

Methods of Molecular Quantum Mechanics

Methods of Molecular Quantum Mechanics
Author : Valerio Magnasco
Publisher : John Wiley & Sons
Release Date : 2010-01-12
Category : Science
Total pages :298
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This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students from physics and from engineering sub-disciplines such as chemical engineering and materials sciences.

Elementary Quantum Chemistry

Elementary Quantum Chemistry
Author : Frank L. Pilar
Publisher : Courier Corporation
Release Date : 2001-01-01
Category : Science
Total pages :599
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Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

Molecular Quantum Dynamics

Molecular Quantum Dynamics
Author : Fabien Gatti
Publisher : Springer Science & Business Media
Release Date : 2014-04-09
Category : Science
Total pages :273
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This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Problems in Structural Inorganic Chemistry

Problems in Structural Inorganic Chemistry
Author : Wai-Kee Li,Yu-San Cheung,Kendrew Kin Wah Mak,Thomas Chung Wai Mak
Publisher : Oxford University Press
Release Date : 2013
Category : Science
Total pages :314
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This volume serves as a problem text to accompany the book Advanced Structural Inorganic Chemistry (Oxford University Press, 2008). It may also be used as a supplement for a variety of inorganic chemistry courses at the senior undergraduate level.

Elementary Quantum Chemistry, Second Edition

Elementary Quantum Chemistry, Second Edition
Author : Frank L. Pilar
Publisher : Courier Corporation
Release Date : 2013-08-22
Category : Science
Total pages :640
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Useful introductory course and reference covers origins of quantum theory, Schrödinger wave equation, quantum mechanics of simple systems, electron spin, quantum states of atoms, Hartree-Fock self-consistent field method, more. 1990 edition.

Chemical Applications of Molecular Quantum Theory

Chemical Applications of Molecular Quantum Theory
Author : Steven Ray Ungemach
Publisher : Unknown
Release Date : 1977
Category :
Total pages :304
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A New Dimension to Quantum Chemistry

A New Dimension to Quantum Chemistry
Author : Yukio Yamaguchi,Center for Computational Quantum Chemistry Yukio Yamaguchi,Henry F. Schaefer, III,Yoshihiro Osamura,John D. Goddard,Professor of Chemistry J Goddard,Both at Center for Computational Quantum Chemistry Henry F Schaefer
Publisher : Oxford University Press, USA
Release Date : 1994
Category : Quantum chemistry.
Total pages :471
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In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.

The Theory of Molecular Spectroscopy: The quantum mechanics and group theory of vibrating and rotating molecules

The Theory of Molecular Spectroscopy: The quantum mechanics and group theory of vibrating and rotating molecules
Author : Casper Jan Hendrik Schutte
Publisher : Unknown
Release Date : 1976
Category : Group theory
Total pages :512
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Volume 1.

Diatomic Molecules

Diatomic Molecules
Author : Robert Sanderson Mulliken,Walter C. Ermler
Publisher : Unknown
Release Date : 1977
Category : Molecular theory
Total pages :197
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Subject Catalog

Subject Catalog
Author : Library of Congress
Publisher : Unknown
Release Date : 1965
Category : Catalogs, Subject
Total pages :129
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Elementary Methods in the Two-center Dirac Problem

Elementary Methods in the Two-center Dirac Problem
Author : Gerald Richard Shuper
Publisher : Unknown
Release Date : 1982
Category :
Total pages :92
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Theoretical Drug Design Methods

Theoretical Drug Design Methods
Author : Rainer Franke
Publisher : Elsevier Science Limited
Release Date : 1984
Category : Medical
Total pages :412
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