Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

doi:10.1039/c7cs00526a

	Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
	Shan, Xiao 3; Clary, David C.3; Fu, Bina 1,2; Zhang, Dong H.1,2
刊名	CHEMICAL SOCIETY REVIEWS
	2017-12-21
卷号	46 期号:24 页码:7625-7649
ISSN号	0306-0012
DOI	10.1039/c7cs00526a
文献子类	Review
英文摘要	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.
WOS关键词	POTENTIAL-ENERGY SURFACE ; TRANSITION-STATE THEORY ; DIFFERENTIAL CROSS-SECTIONS ; CHEMICAL-REACTION DYNAMICS ; FULL-DIMENSIONAL QUANTUM ; BOND-SELECTED REACTION ; WAVE-PACKET METHOD ; REAGENT VIBRATIONAL-EXCITATION ; ABSTRACTION REACTION DYNAMICS ; POLYMER MOLECULAR-DYNAMICS
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000417755500008
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/169234]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Fu, Bina
作者单位	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
推荐引用方式 GB/T 7714	Shan, Xiao,Clary, David C.,Fu, Bina,et al. Recent advances in quantum scattering calculations on polyatomic bimolecular reactions[J]. CHEMICAL SOCIETY REVIEWS,2017,46(24):7625-7649.
APA	Shan, Xiao,Clary, David C.,Fu, Bina,&Zhang, Dong H..(2017).Recent advances in quantum scattering calculations on polyatomic bimolecular reactions.CHEMICAL SOCIETY REVIEWS,46(24),7625-7649.
MLA	Shan, Xiao,et al."Recent advances in quantum scattering calculations on polyatomic bimolecular reactions".CHEMICAL SOCIETY REVIEWS 46.24(2017):7625-7649.