Calculation of dipole transition matrix elements and expectation values by vibrational coupled cluster method

TitleCalculation of dipole transition matrix elements and expectation values by vibrational coupled cluster method
Publication TypeJournal Article
Year of Publication2010
AuthorsBanik, S, Pal, S, M. Prasad, D
JournalJournal of Chemical Theory and Computation
Volume6
Issue10
Pagination3198-3204
Date PublishedOCT
ISSN1549-9618
Abstract

An effective operator approach based on the coupled cluster method is described and applied to calculate vibrational expectation values and absolute transition matrix elements. Coupled cluster linear response theory (CCLRT) is used to calculate excited states. The convergence pattern of these properties with the rank of the excitation operator is studied. The method is applied to a water molecule. Arponen-type double similarity transformation in extended coupled cluster (ECCM) framework is also used to generate an effective operator, and the convergence pattern of these properties is compared to the normal coupled cluster (NCCM) approach. It is found that the coupled cluster method provides an accurate description of these quantities for low lying vibrational excited states. The ECCM provides a significant improvement for the calculation of the transition matrix elements.

DOI10.1021/ct1003669
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

5.138

Divison category: 
Physical and Materials Chemistry