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Quantum dynamics of relaxation of a pair of coupled Morse oscillators: Effects of mass and electrical asymmetries
Author(s) -
Maji Kaushik,
Bhattacharyya S. P.
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.20647
Subject(s) - excited state , relaxation (psychology) , quantum , chemistry , atom (system on chip) , atomic physics , hartree , electric field , molecule , asymmetry , morse potential , field (mathematics) , quantum number , molecular physics , physics , quantum mechanics , psychology , social psychology , mathematics , organic chemistry , computer science , pure mathematics , embedded system
A multiconfiguration time‐dependent Hartree method based recipe is used to study the role of mass and electrical asymmetry in controlling the quantum dynamics of relaxation of a locally excited OH bond in a water molecule, modeled by a pair of interacting Morse oscillators. The fast periodic energy transfer between the two equivalent OH bonds in HOH is replaced by a rather slow process when one of the H atom is replaced by a deuterium atom. Application of static electric field along the OD bond in HOD molecule is seen to either enhance or damp the relaxation rate, depending on the strength of the applied field. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005