Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

Xu, Wenwu; Zhao, Guangjiu

doi:10.2478/s11534-011-0107-3

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Artykuł - szczegóły

Czasopismo

Open Physics

2012 | 10 | 2 | 253-270

Tytuł artykułu

Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

Autorzy

Wenwu Xu , Guangjiu Zhao

Treść / Zawartość

Pełne teksty:

http://www.degruyter.com/view/j/phys.2012.10.issue-2/s11534-011-0107-3/s11534-011-0107-3.pdf [zdalny]

Warianty tytułu

Języki publikacji

Abstrakty

In this review, some benchmark works by Han and coworkers on the stereodynamics of typical chemical reactions, triatomic reactions H + D2, Cl + H2 and O + H2 and polyatomic reaction Cl+CH4/CD4, are presented by using the quasi-classical, quantum and mixed quantum-classical methods. The product alignment and orientation in these A+BC model reactions are discussed in detail. We have also compared our theoretical results with experimental measurements and demonstrated that our theoretical results are in good agreement with the experimental results. Quasi-classical trajectory (QCT) method ignores some quantum effects like the tunneling effect and zero-point energy. The quantum method will be very time-consuming. Moreover, the mixed quantum-classical method can take into account some quantum effects and hence is expected to be applicable to large systems and widely used in chemical stereodynamics studies.

Słowa kluczowe

stereodynamics quasi-classical trajectory alignment and orientation mixed quantum-classical method vector correlation

Wydawca

Czasopismo

Open Physics

Rocznik

2012

Tom

Numer

Strony

253-270

Opis fizyczny

Daty

wydano

2012-04-01

online

2012-03-31

Twórcy

autor

Wenwu Xu

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian, 116023, China

autor

Guangjiu Zhao

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian, 116023, China, gjzhao@dicp.ac.cn

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Typ dokumentu

Bibliografia

Identyfikatory

DOI

10.2478/s11534-011-0107-3

Identyfikator YADDA

bwmeta1.element.-psjd-doi-10_2478_s11534-011-0107-3