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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: 22-Jun-20 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/107389 Date Available in IDEALS: 2020-06-26
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