Int. J. Mol. Sci. 2002, 3(5), 447-458; doi:10.3390/i3050447
Article

Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces

School of Chemistry, University of Hyderabad, Hyderabad - 500 046, India
Received: 15 November 2001; Accepted: 3 January 2002 / Published: 31 May 2002
(This article belongs to the Special Issue Recent Advances in Coupled Cluster Theory)
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Abstract: A time dependent coupled cluster approach to the calculation of Resonance Raman excitation profiles on general anharmonic surfaces is presented. The vibrational wave functions on the ground electronic surface are obtained by the coupled cluster method (CCM). It is shown that the propagation of the vibrational ground state on the upper surface is equivalent to propagation of the vacuum state by an effective hamiltonian generated by the similarity transformation of the vibrational hamiltonian of that surface by the CCM wave operator of the lower surface up to a normalization constant. This time propagation is carried out by the time-dependent coupled cluster method in a time dependent frame. Numerical studies are presented to asses the validity of the approach.
Keywords: Time dependent coupled cluster method; resonance Raman excitation profiles

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MDPI and ACS Style

Prasad, M.D. Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces. Int. J. Mol. Sci. 2002, 3, 447-458.

AMA Style

Prasad MD. Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces. International Journal of Molecular Sciences. 2002; 3(5):447-458.

Chicago/Turabian Style

Prasad, M. D. 2002. "Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces." Int. J. Mol. Sci. 3, no. 5: 447-458.

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