Modern electronic structure theory

著者

• Yarkony, David R.

書誌事項

Modern electronic structure theory

editor, David R. Yarkony

（Advanced series in physical chemistry, v. 2）

World Scientific, c1995

• : set : hard
• : set : pbk
• pt. 1 : hard
• pt. 1 : pbk
• pt. 2 : hard
• pt. 2 : pbk

注記

Includes bibliographical references and index

内容説明・目次

巻冊次

: set : hard ISBN 9789810213183

内容説明

Reviews current methods of computation in electronic structure and its use in describing various aspects of physical chemistry. The book is aimed at first year graduate students, college seniors considering graduate study and researchers who want to acquire a wider knowledge of this field.

目次

• Volume 1: The Chemical Applicability of Standard Methods in Ab Initio Molecular Quantum Mechanics (H F Schaefer III et al)
• Multiconfigurational Second-Order Perturbation Theory (K Andersson & B 0 Roos)
• Direct Methods in Electronic Structure Theory (J Almlof )
• Ab Initio Calculation of Spin-Orbit Effects in Molecules Including Electron Correlation (B Hess et al.)
• Theoretical Studies of Fullerenes (G E Scuseria)
• Main Group Organometallic Chemistry - Bonding Structure and Reactivity (M S Gordon)
• The Analytic Gradient Method for Configuration Interaction Wave Functions (R Shepard)
• Geometry Optimization on Potential Energy Surfaces (H B Schlegel)
• The Incorporation of Modern Electronic Structure Methods in Electron-Molecule Collision Problems - Variational Calculations Using the Complex Kohn Method (T N Rescigno et al)
• Exact Expansion Methods for Atomic Hydrogen in an External Electrostatic Field - Divergent Perturbation Series, Borel Summability, Semiclassical Approximation and Expansion of Photoionization Cross Section Over Resonance Eigenvalues (H J Silverstone)
• Electronic Structure Aspects of Nonadiabatic Processes in Volume 2: Gaussian Basis Sets and Molecular Integrals (T Helgaker & P Taylor)
• Time Dependent Response Theory with Applications to Self Consistent Field and Multiconfiguration Self Consistent Field Wave Functions (J. Olsen & P Jorgensen)
• Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques (K Raghavachari & L A Curtiss)
• Exchange-Correlation Approximations in Density-Functional Theory (A D Becke)
• Coupled Cluster Theory - An Overview of Recent Developments (P J Bartlett)
• Pseudospectral Methods Applied to the Electron Correlation Problem (T J Martinez & E A Carter)
• Quasidegenerate Perturbation Theory Using Effective Hamiltonians (M Hoffmann)
• Analytical Derivative Techniques and the Calculation of Vibrational Spectra (P Pulay)
• Applications of Molecular Structure Methods to Problems in Astrochemistry (K P Kirby)
• The Application of Ab Initio Electronic Structure Calculations to Molecules Containing Transition Metal Atoms (C W Bauschlicher Jr et al)
• Studies of Electron Molecule Collisions on Massively Parallel Computers (C Winstead & V McKoy).Polyatomic Systems ( D R Yarkony).

巻冊次

pt. 1 : hard ISBN 9789810219598

内容説明

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

目次

• Volume 1: The Chemical Applicability of Standard Methods in Ab Initio Molecular Quantum Mechanics (H F Schaefer III et al)
• Multiconfigurational Second-Order Perturbation Theory (K Andersson & B 0 Roos)
• Direct Methods in Electronic Structure Theory (J Almlof )
• Ab Initio Calculation of Spin-Orbit Effects in Molecules Including Electron Correlation (B Hess et al.)
• Theoretical Studies of Fullerenes (G E Scuseria)
• Main Group Organometallic Chemistry - Bonding Structure and Reactivity (M S Gordon)
• The Analytic Gradient Method for Configuration Interaction Wave Functions (R Shepard)
• Geometry Optimization on Potential Energy Surfaces (H B Schlegel)
• The Incorporation of Modern Electronic Structure Methods in Electron-Molecule Collision Problems - Variational Calculations Using the Complex Kohn Method (T N Rescigno et al)
• Exact Expansion Methods for Atomic Hydrogen in an External Electrostatic Field - Divergent Perturbation Series, Borel Summability, Semiclassical Approximation and Expansion of Photoionization Cross Section Over Resonance Eigenvalues (H J Silverstone)
• Electronic Structure Aspects of Nonadiabatic Processes in Polyatomic Systems (D R Yarkony).

巻冊次

pt. 2 : hard ISBN 9789810219604

内容説明

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

目次

• Volume 2: Gaussian Basis Sets and Molecular Integrals (T Helgaker & P Taylor)
• Time Dependent Response Theory with Applications to Self Consistent Field and Multiconfiguration Self Consistent Field Wave Functions (J. Olsen & P Jorgensen)
• Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques (K Raghavachari & L A Curtiss)
• Exchange-Correlation Approximations in Density-Functional Theory (A D Becke)
• Coupled Cluster Theory - An Overview of Recent Developments (P J Bartlett)
• Pseudospectral Methods Applied to the Electron Correlation Problem (T J Martinez & E A Carter)
• Quasidegenerate Perturbation Theory Using Effective Hamiltonians (M Hoffmann)
• Analytical Derivative Techniques and the Calculation of Vibrational Spectra (P Pulay)
• Applications of Molecular Structure Methods to Problems in Astrochemistry (K P Kirby)
• The Application of Ab Initio Electronic Structure Calculations to Molecules Containing Transition Metal Atoms (C W Bauschlicher Jr et al)
• Studies of Electron Molecule Collisions on Massively Parallel Computers (C Winstead & V McKoy).

巻冊次

pt. 1 : pbk ISBN 9789810229870

内容説明

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

目次

• Volume 1: The Chemical Applicability of Standard Methods in Ab Initio Molecular Quantum Mechanics (H F Schaefer III et al)
• Multiconfigurational Second-Order Perturbation Theory (K Andersson & B 0 Roos)
• Direct Methods in Electronic Structure Theory (J Almlof )
• Ab Initio Calculation of Spin-Orbit Effects in Molecules Including Electron Correlation (B Hess et al.)
• Theoretical Studies of Fullerenes (G E Scuseria)
• Main Group Organometallic Chemistry - Bonding Structure and Reactivity (M S Gordon)
• The Analytic Gradient Method for Configuration Interaction Wave Functions (R Shepard)
• Geometry Optimization on Potential Energy Surfaces (H B Schlegel)
• The Incorporation of Modern Electronic Structure Methods in Electron-Molecule Collision Problems - Variational Calculations Using the Complex Kohn Method (T N Rescigno et al)
• Exact Expansion Methods for Atomic Hydrogen in an External Electrostatic Field - Divergent Perturbation Series, Borel Summability, Semiclassical Approximation and Expansion of Photoionization Cross Section Over Resonance Eigenvalues (H J Silverstone)
• Electronic Structure Aspects of Nonadiabatic Processes in Polyatomic Systems (D R Yarkony).

巻冊次

pt. 2 : pbk ISBN 9789810229887

内容説明

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

目次

• Volume 2: Gaussian Basis Sets and Molecular Integrals (T Helgaker & P Taylor)
• Time Dependent Response Theory with Applications to Self Consistent Field and Multiconfiguration Self Consistent Field Wave Functions (J. Olsen & P Jorgensen)
• Evaluation of Bond Energies to Chemical Accuracy by Quantum Chemical Techniques (K Raghavachari & L A Curtiss)
• Exchange-Correlation Approximations in Density-Functional Theory (A D Becke)
• Coupled Cluster Theory - An Overview of Recent Developments (P J Bartlett)
• Pseudospectral Methods Applied to the Electron Correlation Problem (T J Martinez & E A Carter)
• Quasidegenerate Perturbation Theory Using Effective Hamiltonians (M Hoffmann)
• Analytical Derivative Techniques and the Calculation of Vibrational Spectra (P Pulay)
• Applications of Molecular Structure Methods to Problems in Astrochemistry (K P Kirby)
• The Application of Ab Initio Electronic Structure Calculations to Molecules Containing Transition Metal Atoms (C W Bauschlicher Jr et al)
• Studies of Electron Molecule Collisions on Massively Parallel Computers (C Winstead & V McKoy).

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詳細情報

• NII書誌ID(NCID): BA26358557
• ISBN:
  • 9810213182
  • 9810221088
  • 9810219598
  • 9810229879
  • 9810219601
  • 9810229887
• LCCN: 94043385
• 出版国コード: si
• タイトル言語コード: eng
• 本文言語コード: eng
• 出版地: Singapore ; River Edge, N.J.
• ページ数/冊数: 2 v. (xiii, 1462 p.)
• 大きさ: 23 cm
• 分類:
  • LCC : QD461
  • DC20 : 541.2/8
• 件名:
  • LCSH : Atomic theory
• 親書誌ID:
  • BA21875030