Recent Developments Of Molecular Electronic Structure Theory
DOWNLOAD
Download Recent Developments Of Molecular Electronic Structure Theory PDF/ePub or read online books in Mobi eBooks. Click Download or Read Online button to get Recent Developments Of Molecular Electronic Structure Theory book now. This website allows unlimited access to, at the time of writing, more than 1.5 million titles, including hundreds of thousands of titles in various foreign languages. If the content not found or just blank you must refresh this page
Recent Developments Of Molecular Electronic Structure Theory
DOWNLOAD
Author :
language : en
Publisher: Elsevier
Release Date : 2025-06-01
Recent Developments Of Molecular Electronic Structure Theory written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-06-01 with Science categories.
New Insights into Molecular Electronic Structure Theory, Volume 91 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Quantum Chemistry series - Updated release includes the latest information on this timely topic
Molecular Electronic Structure Theory
DOWNLOAD
Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2013-02-18
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-18 with Science categories.
Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Molecular Electronic Structure Theory
DOWNLOAD
Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Science categories.
Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods. This is the first comprehensive, up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurational self-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurational states * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.
Advances In Quantum Chemistry
DOWNLOAD
Author :
language : en
Publisher: Elsevier
Release Date : 2023-09-20
Advances In Quantum Chemistry written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-20 with Science categories.
Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the forefront of Electronic structure theory. Chapters in the updated release include Spin-constrained Hartree-Fock and the generator coordinate method for the 2-site Hubbard model, Analytical evaluation of Hylleraas-CI Coulomb and Hybrid two-center Integrals over Slater orbitals, Hartree-Fock-Roothaan Theory of Molecular Compton Profiles Via Position Space Method, Analysis of Research Trend on the Molecular Integrals Over Slater Type Orbitals, An efficient approximation for accelerating convergence of numerical power series, Results for the 1D−Schroedinger equation, The aims and objectives of algebraic molecular orbital theory, and much more. - Includes new theoretical methods - Provides state-of-the art electron correlation, methods and effects - Covers the challenge of excited electronic states
Electron Momentum Spectroscopy
DOWNLOAD
Author : Erich Weigold
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Electron Momentum Spectroscopy written by Erich Weigold and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
Electron Momentum Spectroscopy measures the energy-momentum density of the electrons in atoms, molecules and solids by means of a kinematically-complete ionization reaction initiated by an electron beam. The construction of spectrometers and the acquisition and reduction of cross-section data are described in detail. The quantum theory of the reaction is explained and the experimental verification is given. It is shown how to extract quasiparticle orbitals, and coefficients describing electron correlations of the data. These quantities are derived from the many-body theory of the electronic structure of atoms, molecules and solids. The relationship to less complete methods of investigating electronic structure is discussed. Examples are given of the determination of atomic and molecular orbitals and quantities relating them to the observed states of the residual ion. For amorphous, polycrystalline and crystalline solids and surfaces, examples show the energy-momentum density of valence electron bands, and effects due to electron diffraction and plasmon excitation. The book aims to give a complete account of electron momentum spectroscopy to date. Its significance is that it is a sensitive and experimentally-verifiable test of essentially every aspect of calculations of electronic structure. It is the only such probe available.
Multiscale Molecular Methods In Applied Chemistry
DOWNLOAD
Author : Barbara Kirchner
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-25
Multiscale Molecular Methods In Applied Chemistry written by Barbara Kirchner and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-25 with Science categories.
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Recent Developments And Applications Of Multi Configuration Hartree Fock Methods
DOWNLOAD
Author : Michel Dupuis
language : en
Publisher:
Release Date : 1981
Recent Developments And Applications Of Multi Configuration Hartree Fock Methods written by Michel Dupuis and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1981 with Hartree-Fock approximation categories.
Comprehensive Chiroptical Spectroscopy Volume 1
DOWNLOAD
Author : Nina Berova
language : en
Publisher: John Wiley & Sons
Release Date : 2012-01-11
Comprehensive Chiroptical Spectroscopy Volume 1 written by Nina Berova and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-11 with Science categories.
This book provides an introduction to the important methods of chiroptical spectroscopy in general, and circular dichroism (CD) in particular, which are increasingly important in all areas of chemistry, biochemistry, and structural biology. The book can be used as a text for undergraduate and graduate students and as a reference for researchers in academia and industry, with or without the companion volume in this set. Experimental methods and instrumentation are described with topics ranging from the most widely used methods (electronic and vibrational CD) to frontier areas such as nonlinear spectroscopy and photoelectron CD, as well as the theory of chiroptical methods and techniques for simulating chiroptical properties. Each chapter is written by one or more leading authorities with extensive experience in the field.
Reviews In Computational Chemistry Volume 14
DOWNLOAD
Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22
Reviews In Computational Chemistry Volume 14 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-22 with Science categories.
THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. * ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Non Linear Optical Properties Of Matter
DOWNLOAD
Author : Manthos G. Papadopoulos
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-03
Non Linear Optical Properties Of Matter written by Manthos G. Papadopoulos and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-03 with Science categories.
This book assembles both theory and application in this field, to interest experimentalists and theoreticians alike. Part 1 is concerned with the theory and computing of non-linear optical (NLO) properties while Part 2 reviews the latest developments in experimentation. This book will be invaluable to researchers and students in academia and industry, particularlrly to anyone involved in materials science, theoretical and computational chemistry, chemical physics, and molecular physics.