A direct ab initio molecular dynamics study of the finite temperature effects on the hyperfine coupling constant of methyl radical-water complexes

Journal of Molecular Structure: THEOCHEM

Volumn 594, Issue 1-2, 2002, Pages 61-69

  Igarashi, Manabu ^a   Ishibashi, Teruo ^a   Tachikawa, Hiroto ^b  

^a HOKKAIDO UNIVERSITY GRADUATE SCHOOL OF MEDICINE   (Japan)

^b HOKKAIDO UNIVERSITY   (Japan)

Author keywords

Molecular dynamics; Potential energy; Trajectory calculations

Indexed keywords

CARBON; HYDROGEN; METHYL GROUP; WATER;

AB INITIO CALCULATION; ARTICLE; ATOM; BINDING KINETICS; CHEMICAL STRUCTURE; ENERGY; GEOMETRY; MOLECULAR DYNAMICS; MOLECULE; SOLVATION; TEMPERATURE SENSITIVITY; THEORY;

EID: 0037063787     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00338-X     Document Type: Article

References (29)