Document Type

Article

Publication Date

4-28-2014

Abstract

A set of seven conical intersections (CI’s) in methanol between vibrationally adiabatic surfaces is reported. The intersecting surfaces represent the energies of the two asymmetric CH stretch vibrations regarded as adiabatic functions of the torsion and COH bend angles. The ab initio data are well described by an extended Zwanziger and Grant (E ⊗ e) model [J. W. Zwanziger and E. R. Grant, J. Chem. Phys. 87, 2954 (1987)] that might also be regarded as an extension of the XHL model [L.-H. Xu, J. T. Hougen, and R. M. Lees, J. Mol. Spectrosc. 293–294, 38 (2013)]. The CI's illuminate the role of geometric phase in methanol. More generally, they suggest the importance of energy transfer processes localized near the CI’s.

Comments

© 2014 the authors. Original published version available at http://doi.org/10.1063/1.4871657.

Dawadi, M., Perry, D. , R. Communication: Conical Intersections Between Vibrationally Adiabatic Surfaces in Methanol. Journal of Chemical Physics 2014, vol. 140, article no. 161101.

Publication Title

Journal of Chemical Physics

DOI

10.1063/1.4871657

Included in

Chemistry Commons

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