Intralines of quasi-conical intersections on torsion planes: Methylamine as a case study

C. Levi, G. Halász, A. Vibók, I. Bar, Y. Zeiri, R. Kosloff, M. Baer

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Recently we reported on a novel feature associated with the intersection of the two lowest states1A and 1A" of the methylamine (J. Chem. Phys. 2008, 128, 244302). We established the existence of a finite (closed) line of conical intersections (ci), namely, a finite seam, located in the HC-NHH symmetry plane, a line that is formed by moving a single hydrogen on that plane while locking the positions of the (six) other atoms. In the present article, this study is extended to the corresponding torsion planes formed by rotating the methyl group around the CN axis. The torsion planes, in contrast with the HC-NHH symmetry plane, do not satisfy the symmetry feature that enables the seam just mentioned. Nevertheless, the calculated nonadiabatic coupling terms (NACTs) resemble features similar to those encountered in the HC-NHH symmetry plane. Following a tedious numerical study supported by a theoretical model (Section III), it was verified that these NACTs may become similar to those on the symmetry plane, sometimes even to the level of almost no distinction, but lack one basic feature; namely, they are not singular and therefore do not form topological effects.

Original languageEnglish
Pages (from-to)6756-6762
Number of pages7
JournalJournal of Physical Chemistry A
Volume113
Issue number24
DOIs
Publication statusPublished - Jun 18 2009

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Torsional stress
intersections
torsion
symmetry
Hydrogen
Atoms
locking
methylamine
hydrogen
atoms

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Intralines of quasi-conical intersections on torsion planes : Methylamine as a case study. / Levi, C.; Halász, G.; Vibók, A.; Bar, I.; Zeiri, Y.; Kosloff, R.; Baer, M.

In: Journal of Physical Chemistry A, Vol. 113, No. 24, 18.06.2009, p. 6756-6762.

Research output: Contribution to journalArticle

Levi, C. ; Halász, G. ; Vibók, A. ; Bar, I. ; Zeiri, Y. ; Kosloff, R. ; Baer, M. / Intralines of quasi-conical intersections on torsion planes : Methylamine as a case study. In: Journal of Physical Chemistry A. 2009 ; Vol. 113, No. 24. pp. 6756-6762.
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