The isomerization of C1OOC1: High level ab initio and density functional theory analysis

Journal of Molecular Structure: THEOCHEM

Volumn 594, Issue 1-2, 2002, Pages 1-7

  Jalbout, Abraham F ^a,b  

^a DILLARD UNIVERSITY   (United States)

^b UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

B3LYP; C1OOC1; CBS QB3; G3B3; Intrinsic reaction coordinate

Indexed keywords

CHLORINE DIOXIDE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; ENERGY; ISOMERISM; SURFACE PROPERTY; THEORY; VALIDATION PROCESS;

EID: 0037063786     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00105-7     Document Type: Article

References (16)