DICP OpenIR
A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions
Zhao, Bin1; Sun, Zhigang2,3; Guo, Hua1
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2016-11-14
DOI10.1063/1.4966966
Volume145Issue:18
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS KeywordPOTENTIAL-ENERGY SURFACES ; WAVE-PACKET METHOD ; DISCRETE VARIABLE REPRESENTATION ; PRODUCT DECOUPLING EQUATIONS ; SCHRODINGER-EQUATION ; REACTION DYNAMICS ; SCATTERING CALCULATIONS ; REACTION PROBABILITIES ; BIMOLECULAR REACTIONS ; QUANTUM CALCULATION
AbstractA new algorithm is proposed to compute quantum mechanically state-to-state differential cross sections for reactions involving four atoms in full dimensionality. This algorithm, which is based on the propagation of an initial state specific wave packet exclusively in reactant coordinates, extracts the S-matrix elements in the product channel by first interpolating the time-dependent wave packet using a collocation method at selected time intervals on the product coordinate grid and then projecting out the contributions of all final product states. This approach is efficient and accurate, particularly for reactions that are dominated by a product well or long-range interactions. Validation of this approach is demonstrated for the H-2 + OH -> H + H2O reaction. Published by AIP Publishing.
Language英语
WOS IDWOS:000388616100009
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150412
Collection中国科学院大连化学物理研究所
Affiliation1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Bin,Sun, Zhigang,Guo, Hua. A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(18).
APA Zhao, Bin,Sun, Zhigang,&Guo, Hua.(2016).A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions.JOURNAL OF CHEMICAL PHYSICS,145(18).
MLA Zhao, Bin,et al."A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions".JOURNAL OF CHEMICAL PHYSICS 145.18(2016).
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