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International Journal of Chemical Kinetics

Volumn 33, Issue 12, 2001, Pages 808-820

A quantum Monte Carlo study of energy differences in C 4H 3 and C 4H 5 isomers

(5) Krokidis, Xénophon a Moriarty, Nigel W b Lester, William A b,c Frenklach, Michael b,d Kunrath, Eric c

a ACCELRYS INC (United States)

b LAWRENCE BERKELEY NATIONAL LABORATORY (United States)

c UNIVERSITY OF CALIFORNIA (United States)

d UNIVERSITY OF CALIFORNIA (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING EVOLUTION THEORY; DEGREE OF CONJUGATION; QUANTUM MONTE CARLO;

BONDING; CHEMICAL BONDS; ENTHALPY; FREE RADICALS; MATHEMATICAL MODELS; MONTE CARLO METHODS; OXIDATION; PROBABILITY DENSITY FUNCTION; PYROLYSIS; QUANTUM THEORY; RESONANCE;

ISOMERS;

EID: 45849121739 PISSN: 05388066 EISSN: None Source Type: Journal
DOI: 10.1002/kin.10004 Document Type: Article

Times cited : (18)

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