Theoretical studies on the variational transitional state theory rate constants for the hydrogen abstraction reaction of O(3P) with CH3Cl and CH2Cl2

Journal of Chemical Physics

Volumn 119, Issue 8, 2003, Pages 4339-4345

  Zhang, Qingzhu ^a   Gu, Yueshu ^a   Wang, Shaokun ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHLORINE COMPOUNDS; COMPUTER SIMULATION; ELECTRON TRANSITIONS; HYDROGEN; HYDROGEN BONDS; MATHEMATICAL MODELS; OXYGEN; POTENTIAL ENERGY; RATE CONSTANTS; SURFACES;

AB INITIO MOLECULAR ORBITAL THEORY; BASIS SET; CANONICAL VARIATIONAL TRANSITION STATE THEORY; CHLOROMETHANE; HYDROGEN ABSTRACTION REACTION; POTENTIAL ENERGY SURFACES; PSEUDO JAHN TELLER EFFECT; SECOND ORDER MOLLER PLESSET LEVEL; SMALL CURVATURE TUNNELING EFFECT; VARIATIONAL TRANSITIONAL STATE THEORY RATE CONSTANTS;

CHEMICAL REACTIONS;

EID: 0042882320     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1592491     Document Type: Article

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