Large-amplitude Tunneling Dynamics In Hydroxymethyl Radical

Nesbitt, David

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https://hdl.handle.net/2142/50831 Copy

Description

Title

Large-amplitude Tunneling Dynamics In Hydroxymethyl Radical

Author(s)

Nesbitt, David

Contributor(s)

• Wang, Fang
• Chang, Chih-Hsuan

Issue Date

2014-06-19

Keyword(s)

Large amplitude motions, internal rotation

Abstract

Hydroxymethyl radical (CH$_{2}$OH) is an important radical in modeling combustion flame chemistry as well as chemistry in the interstellar medium. We have recently observed high resolution jet cooled infrared spectra of CH$_{2}$OH, which reveal a rich pattern of splittings due to large-amplitude torsional tunneling of the COH moiety with respect to the methylenic framework. In order to facilitate a detailed analysis of these tunneling splittings, we have pursued high level ab initio CCSD(T) calculations of the multidimensional torsional tunneling potential energy surface using a MOLPRO package with correlated cc-pvnz-f12 basis sets and extrapolated to the complete basis set limit (CBS). Such high level potential energy surface calculations as a function of intrinsic reaction coordinate (IRC) reveal novel multidimensional tunneling dynamics and make possible preliminary estimates of the barrier height and tunneling splittings in the ground vibrational state.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50831

DOI

https://doi.org/10.15278/isms.2014.RJ12

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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