现代量子化学：高级电子结构理论简介（修订版） Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Revised)

基本信息

Series:Dover Books on Chemistry

Format:Paperback / softback 480 pages, Illustrations, unspecified

Publisher:Dover Publications Inc.

Imprint:Dover Publications Inc.

Edition:New ed

ISBN:9780486691862

Published:1 Jan 1996

Weight:572g

Dimensions:213 x 142 x 25 (mm)

页面参数仅供参考，具体以实物为准

书籍简介

这本研究生水平的教科书旨在介绍和解释计算分子电子结构和性质的现代原子序数计算方法，而不是浅尝辄止。前三章包含介绍性材料，并对哈特里-福克近似方法进行了深入讨论，其余四章介绍了在此近似方法基础上改进的各种更复杂的方法。

这七章的重点包括：

(1) 对本书其余部分所需的数学（主要是矩阵代数）进行回顾；

(2) 介绍量子化学的基本技术、思想和符号；

(3) 讨论哈特里-福克近似；

(4) 处理构型相互作用 (Cl) 和包含电子相关的方法；

(5) 描述独立电子对近似和各种包含电子对之间耦合的更复杂的方法；

(6) 考虑用微扰方法计算多电子系统的相关能；

(7) 简要介绍量子化学中单粒子多体格林函数的使用。

文中包含 150 多道习题，旨在帮助读者掌握相关知识。本书基本上自成体系，除了需要扎实的物理化学本科课程外，不需要其他先决条件；但是，如果学生对量子化学有一定的了解，则会提高他们对教材的理解能力。这本教科书思路清晰，文笔优美，是量子化学两学期课程的第二学期或专题课程的理想教材。

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.

作者简介

Attila Szabo，牛津大学 ISIS 中子和 µ 子源初级研究员

Attila Szabo，Junior Research Fellow, University of Oxford, ISIS Neutron and Muon Source