A diffusion monte carlo study of the O-H bond dissociation of phenol

Journal of Physical Chemistry A

Volumn 114, Issue 36, 2010, Pages 9832-9835

  Wang, Jinhua ^a,b   Domin, Dominik ^a,c   Austin, Brian ^a,c   Zubarev, Dmitry Yu ^a   McClean, Jarrod ^a   Frenklach, Michael ^c,d   Cui, Tian ^b   Lester, William A ^a,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b JILIN UNIVERSITY   (China)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CBS-APNO; CBS-QB3; DIFFUSION MONTE CARLO; EXPERIMENTAL VALUES; KOHN-SHAM ORBITALS; O-H BOND; RESTRICTED HARTREE-FOCK;

DISSOCIATION; ELECTRIC CIRCUIT BREAKERS; MONTE CARLO METHODS; WAVE FUNCTIONS;

PHENOLS;

EID: 77956545117     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp103010g     Document Type: Article

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