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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/100/2011

Title: Quantum oscillator in a heat bath
Authors: VALLURPALLI, P
PANDEY, PK
TEMBE, BL
Keywords: density-matrix evolution
molecular-dynamics
simulation
Issue Date: 2009
Publisher: SPRINGER-VERLAG BERLIN
Citation: COMPUTATIONAL SCIENCE - ICCS 2009,5545,197-202
Abstract: In the present article, We use the density matrix evolution method to study the effect of a model solvent on the vibrational spectrum of a diatomic solute particle. The effect of the solvent is considered as a perturbation oil the Hamiltonian of the quantum subsystem consisting of a harmonic oscillator. The bath particles are treated classically. The perturbation potential representing the interaction between the solute and the solvent is represented in a bi-exponential form. This provides ail effective way to evaluate the required matrix elements needed to compute the evolution of the density matrix. The model calculations indicate that the repulsive parts of the potential dominate causing blue shifts in the vibrational frequencies.
URI: http://dspace.library.iitb.ac.in/xmlui/handle/10054/15289
http://hdl.handle.net/100/2011
ISBN: 978-3-642-01972-2
ISSN: 0302-9743
Appears in Collections:Proceedings papers

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