Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

被引：81

作者：

Fu, Bina ^{[1
,2
]}

Shan, Xiao ^{[3
]}

Zhang, Dong H. ^{[1
,2
]}

Clary, David C. ^{[3
]}

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[2] Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

[3] Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, South Parks Rd, Oxford OX1 3QZ, England

来源：

CHEMICAL SOCIETY REVIEWS | 2017年 / 46卷 / 24期

基金：

中国国家自然科学基金;

关键词：

POTENTIAL-ENERGY SURFACE; TRANSITION-STATE THEORY; DIFFERENTIAL CROSS-SECTIONS; BOND-SELECTED REACTION; WAVE-PACKET METHOD; REAGENT VIBRATIONAL-EXCITATION; ABSTRACTION REACTION DYNAMICS; REDUCED DIMENSIONALITY; MODE SPECIFICITY; 4-ATOM REACTIONS;

D O I：

10.1039/c7cs00526a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

引用

页码：7625 / 7649

页数：25

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