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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
Subject(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.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Hougen, J.T.; Carter, S.; Huang, X.; Bowman, J.; Lees, R.; Xu, L. COMPARISON OF INDEPENDENTLY CALCULATED AB-INITIO NORMAL-MODE DISPLACEMENTS FOR THE THREE C-H STRETCHING VIBRATIONS OF METHANOL ALONG THE INTERNAL ROTATION PATH. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RJ06
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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