University of Illinois Urbana-Champaign

Comparison Of Independently Calculated Ab-initio Normal-mode Displacements For The Three C-h Stretching Vibrations Of Methanol Along The Internal Rotation Path

Hougen, Jon T.

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https://hdl.handle.net/2142/50803

Description

Title
Comparison Of Independently Calculated Ab-initio Normal-mode Displacements For The Three C-h Stretching Vibrations Of Methanol Along The Internal Rotation Path
Author(s)
Hougen, Jon T.
Contributor(s)
  • Carter, Stuart
  • Huang, Xinchuan
  • Bowman, Joel
  • Lees, Ronald
  • Xu, Li-Hong
Issue Date
2014-06-19
Keyword(s)
Large amplitude motions, internal rotation
Abstract
Graphical displays of C-H stretching normal-mode coefficients from recent quantum chemical projected-frequency calculations are compared with analogous displays constructed after reexamination of results from more extensive higher-level calculations described earlier in the literature. Such comparisons confirm the facts that: (i) no geometrical phase is accumulated in these coefficients when the methyl top undergoes one complete internal-rotation revolution with respect to the frame, and (ii) some of the coefficients, when plotted against the internal rotation angle, exhibit near-cusp-like behavior at one or two angles. The connection between these graphical displays and the magnitude of “Jahn-Teller-like” and “Renner-Teller-like” torsion-vibration interaction terms in a previously reported model Hamiltonian, as well as the connection between the lack of geometric-phase accumulation in these graphs and the number of conical intersections enclosed by one full internal-rotation motion, will also be briefly discussed.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Language
English
Permalink
http://hdl.handle.net/2142/50803
DOI
https://doi.org/10.15278/isms.2014.RJ06
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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Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY