24小时热门版块排行榜

返回列表

【奖励】本帖被评价8次，作者msd2phd增加金币 7 个

当前主题已经存档。

msd2phd

至尊木虫 (职业作家)

应助: 0 (幼儿园)
贵宾: 0.1
金币: 19958.4
帖子: 4449
在线: 133.3小时
虫号: 88003

[资源] Computational Chemistry

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
By Errol G. Lewars

Publisher: Springer
Number Of Pages: 488
Publication Date: 2003-03-01

Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists.
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.
The following concepts are illustrated and their possibilities and limitations are given:

- potential energy surfaces;
- simple and extended Hückel methods;
- ab initio, AM1 and related semiempirical methods;
- density functional theory (DFT).

Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

The only other book I can compare this to is Cramer's, and this one is better suited to a first introduction into computatioal chemistry. I have taken one graduate quantum chemistry course, and this was more than enough background for understanding this book. This is the only text I know of (I asked my comp chem prof if he knew of any others) that walks through a Hartree Fock calculation step by step using an example. There are some mistakes in the formulas, but they are quite minor. All in all, I would recommend this book to anybody interested in beginning to learn about computational chemistry.
http://rapidshare.com/files/104873986/computational_chemistry_errollewars.pdf.html__e225035__via_gigapedia.info__.html

回复此楼