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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/6339

Title: A quantum-classical treatment of non-adiabatic transitions
Authors: PUZARI, P
DESHPANDE, SA
ADHIKARI, S
Keywords: wave-packet propagation
variable representation method
single-surface approximations
adiabatic collision processes
initial-value representation
molecular-dynamics
chemical-reactions
electronic-transitions
scattering-theory
semiclassical dynamics
Issue Date: 2004
Publisher: ELSEVIER SCIENCE BV
Citation: CHEMICAL PHYSICS, 300(1-3), 305-323
Abstract: We have carried out molecular dynamics simulations of non-adiabatic processes with the help of a newly formulated potentially exact quantum-classical approach derived from a method proposed earlier [J. Chem. Phys. 118 (2003) 5302]. In this method, time-dependent Schroedinger equation is solved by representing Psi on a moving Gauss-Hermite DVR grid, the motion of grid-centre being handled classically, but self consistently with the quantum evolution of the wavefunction. Electronic transitions are allowed anywhere in the configuration space among any number of coupled states. We have tested the method on three model problems proposed by J.C. Tully [J. Chem. Phys. 93 (1990) 1061]. These models are relevant to a wide range of gas-phase and condensed-phase phenomena occurring even at low energies. Excellent agreement of computed transition probabilities with corresponding quantum mechanical (DVR/FFT) results even in the deep quantum regime and its cost-efficiency (computational) are encouraging. (C) 2004
URI: http://dx.doi.org/10.1016/j.chemphys.2004.01.006
http://dspace.library.iitb.ac.in/xmlui/handle/10054/6339
http://hdl.handle.net/10054/6339
ISSN: 0301-0104
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