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/2142/111377 Copy

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

2021-06-23

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111377

DOI

10.15278/isms.2021.WK07

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