Complete basis set, G1, G2, G2MP2, and density functional theory computational studies of the lowest energy triplet potential energy surface for acetylene-vinylidene rearrangement

Journal of Molecular Structure: THEOCHEM

Volumn 496, Issue 1-3, 2000, Pages 83-93

  Jursic, B S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Ab initio methods; Acetylene vinylidine rearrangement; Activation barrier; Triplet acetylene vinylidene potential energy surface

Indexed keywords

ACETYLENE; VINYL DERIVATIVE;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPUTER ANALYSIS; DISSOCIATION; ENERGY; ENTHALPY; REACTION ANALYSIS;

EID: 0034614609     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00173-6     Document Type: Article

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