A discrete variable approach for investigating tunneling splittings and vibrational wave functions in rare gas-asymmetric top heterodimers
Alexander, Ezra Arumi
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https://hdl.handle.net/2142/107389
Description
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.
Issue Date
2020-06-22
Keyword(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.
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