A Gaussian wavepacket propagation study of non-adiabatic dynamics

Madhavi Sastry, G. ; Durga Prasad, M. (1994) A Gaussian wavepacket propagation study of non-adiabatic dynamics Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106 (2). pp. 569-577. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/j_archive/chemsci/106/5/569-5...

Related URL: http://dx.doi.org/10.1007/BF02840771


The Gaussian wave-packet propagation (GWP) approach in the coherent state algebraic formalism has been applied to calculate the dynamics of a few model single-mode systems and a model two-mode system. To circumvent the problems arising in defining the initial conditions and the potential surface for such systems in this formalism, we have constructed a new Hamiltonian which is derived by mapping the original Hamiltonian on to a single electronic surface. Good agreement with exact results have been obtained.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Gaussian Wave-packet Dynamics; Quantum Dynamics of Non-adiabatic Systems; Coherent State Algebraic Formalism
ID Code:79362
Deposited On:25 Jan 2012 12:04
Last Modified:18 May 2016 21:45

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