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Title:Large-amplitude Tunneling Dynamics In Hydroxymethyl Radical
Author(s):Nesbitt, David
Contributor(s):Wang, Fang; Chang, Chih-Hsuan
Subject(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.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Nesbitt, D.; Wang, F.; Chang, C. LARGE-AMPLITUDE TUNNELING DYNAMICS IN HYDROXYMETHYL RADICAL. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RJ12
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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