Dual level direct ab initio and density-functional theory dynamics study on the unimolecular decomposition of CH3OCH2 radical

Journal of Physical Chemistry A

Volumn 108, Issue 11, 2004, Pages 2014-2019

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

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

^b JILIN UNIVERSITY   (China)

^c Shijiazhuang College   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DECOMPOSITION; ELECTRON TRANSITIONS; MOLECULES; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; TEMPERATURE;

ARRHENIUS EXPRESSION; CANONICAL VARIATIONAL TRANSITION STATE THEORY; DENSITY FUNCTIONAL THEORY DYNAMICS; MICROCANONICAL VARIATIONAL TRANSITION STATE; THERMAL RATE CONSTANTS; UNIMOLECULAR DECOMPOSITION;

FREE RADICALS;

EID: 1642364756     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp037154w     Document Type: Article

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