Multi-dimensional Proton Tunneling In 2-methylmalonaldehyde

Kreglewski, Marek

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https://hdl.handle.net/2142/111059 Copy

Description

Title

Multi-dimensional Proton Tunneling In 2-methylmalonaldehyde

Author(s)

Kreglewski, Marek

Contributor(s)

Gulaczyk, Iwona

Issue Date

2021-06-22

Keyword(s)

Mini-symposium: Large Amplitude Motions

Abstract

2-methylmalonaldehyde (2-MMA) has two large amplitude strongly coupled large amplitude vibrations (LAVs), internal rotation of the methyl group and proton tunneling between two equivalent oxygen atoms, which results in a multiple splitting of the ground vibrational state. Since the symmetry group of 2-MMA is G$_{12}$ isomorphic to a point group C$_{6v}$, each vibrational level of LAV is split into nondegenerate (A$_{1}$, A$_{2}$, B$_{1}$, B$_{2}$) and degenerate (E$_{1}$, E$_{2}$) substates. In the present paper a four-dimensional model for 2-MMA is discussed where the out-of-plane vibrations are treated together with LAVs. In the standard approach the out-of-plane vibrations are handled as non-degenerate. In the non-rigid picture both out-of plane vibrations can be treated as a degenerate mode strongly coupled to LAVs and are also split into nondegenerate and degenerate substates. This effect is shown numerically using a simple harmonic model for out-of-plane degenerate mode. The results show that the out-of-plane vibrations are split into several components and their vibrational excitation should create a system of several transitions belonging to different species of the G$_{12}$ symmetry group.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111059

DOI

10.15278/isms.2021.TH09

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