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ABSTRACT:
SUBMITTER: Mendolicchio M
PROVIDER: S-EPMC8280743 | biostudies-literature | 2021 Jul
REPOSITORIES: biostudies-literature
Mendolicchio Marco M Bloino Julien J Barone Vincenzo V
Journal of chemical theory and computation 20210604 7
In this paper, we show that the standard second-order vibrational perturbation theory (VPT2) for Abelian groups can be used also for non-Abelian groups without employing specific equations for two- or threefold degenerate vibrations but rather handling in the proper way all the degeneracy issues and deriving the peculiar spectroscopic signatures of non-Abelian groups (e.g., l-doubling) by a posteriori transformations of the eigenfunctions. Comparison with the results of previous conventional imp ...[more]