Direct ab initio dynamics study for the hydrogen abstraction reaction: CH2(3B1) + H2CO → CH 3 + CHO

Theoretical Chemistry Accounts

Volumn 115, Issue 4, 2006, Pages 205-211

  Wang, Chaoyang ^a   Zhang, Yue ^b,c   Zhang, Shaowen ^c   Li, Qian Shu ^c  

^a SOUTH CHINA NORMAL UNIVERSITY   (China)

^b Shijiazhuang College   (China)

^c BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Direct ab initio dynamics; Formaldehyde; Rate constant; Small curvature tunneling; Variational transition state theory

Indexed keywords

EID: 33645700535     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0064-2     Document Type: Article

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