UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

Adam, AY; Yachmenev, A; Yurchenko, SN; Jensen, P; (2015) Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical. Journal of Chemical Physics , 143 (24) , Article 244306. 10.1063/1.4938253. Green open access

[img]
Preview
Text
CH3_Adam_Yachmenev_Yurchenko_Jensen_JCP_2015.pdf - Published version

Download (660kB) | Preview

Abstract

© 2015 AIP Publishing LLC. We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

Type: Article
Title: Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4938253
Publisher version: http://dx.doi.org/10.1063/1.4938253
Language: English
Additional information: Copyright 2015 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. along with the following message: The following article appeared in Adam, AY; Yachmenev, A; Yurchenko, SN; Jensen, P; (2015) Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical. Journal of Chemical Physics , 143 (24) , Article 244306. and may be found at http://dx.doi.org/10.1063/1.4938253.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1474764
Downloads since deposit
57Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item