A simple approach for improving the hybrid MMVB force field: Application to the photoisomerization of s-cis butadiene

Journal of Computational Chemistry

Volumn 24, Issue 11, 2003, Pages 1357-1363

  Garavelli, Marco ^a   Ruggeri, Fabrizio ^a   Ogliaro, Francois ^b   Bearpark, Michael J ^b   Bernardi, Fernando ^a   Olivucci, Massimo ^c   Robb, Michael A ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b KING'S COLLEGE LONDON   (United Kingdom)

^c UNIVERSITY OF SIENA   (Italy)

Author keywords

Butadiene; Computational photochemistry; Effective Heisenberg Hamiltonian; Hybrid QM MM method; MMVB

Indexed keywords

BUTADIENE; CALCULATIONS; EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; ISOMERIZATION; MATRIX ALGEBRA; MOLECULES; PHOTOCHEMICAL REACTIONS; POTENTIAL ENERGY; QUANTUM THEORY; SURFACES;

HEISENBERG HAMILTONIAN; MOLECULAR MECHANICS FORCE FIELD; PHOTOISOMERIZATION; SECOND ORDER CORRECTION TERMS;

MOLECULAR DYNAMICS;

EID: 0038115251     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10278     Document Type: Article

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