Computing transition state structure and estimating reaction barriers with complete basis set ab initio method

Journal of Molecular Structure: THEOCHEM

Volumn 499, Issue 1-3, 2000, Pages 223-231

  Jursic, B S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Ab initio method; Activation barriers; Complete basis set; Computational approach

Indexed keywords

ACCURACY; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL REACTION KINETICS; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; STRUCTURE ANALYSIS;

EID: 0034678017     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00326-7     Document Type: Article

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