Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

被引：100

作者：

Bowman, J. M. ^{[1
,2
]}

Braams, B. J. ^{[1
,2
]}

Carter, S. ^{[1
,2
,3
]}

Chen, C. ^{[1
,2
]}

Czako, G. ^{[1
,2
]}

Fu, B. ^{[1
,2
]}

Huang, X. ^{[4
]}

Kamarchik, E. ^{[1
,2
,5
]}

Sharma, A. R. ^{[1
,2
]}

Shepler, B. C. ^{[1
,2
]}

Wang, Y. ^{[1
,2
]}

Xie, Z. ^{[6
]}

机构：

[1] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

[3] Univ Reading, Dept Chem, Reading RG6 2AD, Berks, England

[4] SETI Inst, Mountain View, CA 94043 USA

[5] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA

[6] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2010年 / 1卷 / 12期

基金：

美国国家科学基金会;

关键词：

INFRARED-SPECTRUM; POLYNOMIAL BASIS; DYNAMICS; CH5+; PHOTODISSOCIATION; ACETALDEHYDE; COLLISIONS; MECHANISM; QUANTUM; SYSTEM;

D O I：

10.1021/jz100626h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The Born-Oppenheimer potential energy surface(s) underlies theoretical and computational chemistry (whether one considers a single or multiply coupled surfaces). The recent progress in representing these surfaces, rigorously obtained from electronic structure calculations, is the focus of this Perspective. Examples of potentials of complex molecules, namely, CH3CHO, CH5+, and H-5(+), and molecular complexes, namely, water clusters, are given.

引用

页码：1866 / 1874

页数：9

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