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Title:A Discrete Variable Approach For Investigating Tunneling Splittings And Vibrational Wave Functions In Rare Gas-asymmetric Top Heterodimers
Author(s):Alexander, Ezra Arumi
Contributor(s):Leung, Helen O.; Marshall, Mark D.
Subject(s):Theory and Computation
Abstract:A three dimensional discrete variable representation (DVR) is developed for the general case of a rare gas atom interacting with an asymmetric top molecule and applied to the case of argon-haloethylene heterodimers. The position of the rare gas is specified relative to the principal inertial axis system (in a I$^{r}$ representation) by the spherical polar coordinates ($r$, $\theta$, $\phi$). While the DVR for $r$ is straightforward, those for $\theta$ and $\phi$ presented particular challenges, which are discussed. In common with all DVR approaches, the present DVR is well suited for systems where the intermolecular potential is calculated on a grid of discrete points and provides easy access to the wave functions in the DVR coordinates. The method is applied to the well-characterized argon-{\it cis}-1,2-difluoroethylene system and used to predict the tunneling splitting and argon-molecule vibrational wave functions in argon-vinyl chloride for which the molecular structure and rotational spectrum remain a puzzle.
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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