Comparison of perturbative and variational treatments of molecular vibrations: application to the vibrational spectrum of HFCO up to 8000 cm(-1)

The Journal of Physical Chemistry. a
Christophe IungEdwin L Sibert

Abstract

We calculated highly excited states of the HFCO molecule, comparing results from two methods. In the first method, Van Vleck perturbation theory is used to transform away all off-diagonal couplings except those between nearly degenerate states. This perturbative transformation leads to a matrix representation where eigenvalues are obtained with relatively small matrices. In the second method, variational eigenvalues are obtained by combining the Jacobi-Wilson approach with the block-Davidson scheme. The key ingredient here is a prediagonalized-perturbative scheme applied to a subspace of a curvilinear normal-mode basis set. Comparisons of the two methods provide a critical test of the less time-consuming perturbation theory. Two different coordinate sets are used to test the sensitivity of the results to coordinate choice. Perturbation theory also requires a polynomial fit to the potential. The implications of this restriction are investigated.

References

Jul 23, 2004·The Journal of Chemical Physics·Hee-Seung Lee, John C Light
Jul 23, 2004·The Journal of Chemical Physics·Sai G Ramesh, Edwin L Sibert
Jun 25, 2005·The Journal of Chemical Physics·José ZúñigaAlberto Requena
Dec 27, 2005·The Journal of Chemical Physics·Christophe Iung, Fabienne Ribeiro

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Citations

Dec 3, 2008·The Journal of Chemical Physics·George L Barnes, Edwin L Sibert
Feb 24, 2011·The Journal of Chemical Physics·Csaba FábriAttila G Császár
Dec 11, 2013·The Journal of Chemical Physics·Sergey V Krasnoshchekov, Nikolay F Stepanov
Jan 15, 2014·The Journal of Chemical Physics·Danielle LareseFrancesco Iachello
May 10, 2016·The Journal of Chemical Physics·Ekadashi Pradhan, Alex Brown
Mar 20, 2008·Physical Chemistry Chemical Physics : PCCP·Kiyoshi YagiKimihiko Hirao
Nov 17, 2007·The Journal of Physical Chemistry. B·George L BarnesEdwin L Sibert
Feb 13, 2009·The Journal of Physical Chemistry. a·Paranjothy ManikandanSrihari Keshavamurthy
May 10, 2011·Journal of Chemical Theory and Computation·Juana VázquezJürgen Gauss
Sep 21, 2007·The Journal of Physical Chemistry. a·Christophe Iung, Gauthier Pasin

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