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Quantum dynamics simulations of photodissociation reactions
Author(s) -
Lasorne B.,
BacchusMontabonel M. C.,
Vaeck N.,
DesouterLecomte M.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20829
Subject(s) - photodissociation , wave packet , quantum , ab initio , hamiltonian (control theory) , potential energy surface , computational chemistry , quantum dynamics , chemistry , reaction dynamics , potential energy , quantum chemistry , physics , quantum mechanics , photochemistry , molecule , mathematics , mathematical optimization , supramolecular chemistry
Wave packet simulations using ab initio potential energy surfaces (PES) have been developed within the framework of the constrained Hamiltonian methodology. The approach is presented with the example of bromoacetyl chloride photodissociation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006