Dressed adiabatic and diabatic potentials for the Renner-Teller/Jahn-Teller F + H2 system

A. Csehi, A. Bende, G. J. Halász, Á Vibók, A. Das, D. Mukhopadhyay, S. Mukherjee, S. Adhikari, Michael Baer

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We follow a suggestion by Lipoff and Herschbach (Mol. Phys. 2010, 108, 1133) and compare dressed potentials to get insight regarding the low-energy dynamics (e.g., cold reaction) taking place in molecular systems. In this particular case we are interested in studying the effect of topological effects on the interacting atoms. For this purpose we consider dressed adiabatic and adiabatic-via-dressed diabatic potentials in the entrance channel of reactive systems. In a recent study of this kind for the F + H2 system (J. Chem. Phys. 2012, 136, 054104), we revealed that a single Jahn-Teller conical intersection is expected to have only a mild effect on the dynamics. This fact implies that the Born-Oppenheimer approximation is expected to be valid for this system at least for low enough energies. In the present article this study is extended to include also the Renner-Teller effect as produced by the two lower degenerate Π states. As a result we consider three electronic states which enforce the use of the adiabatic-to-diabatic transformation (ADT) matrix A. The results indicate that the topological effects as produced by the extended Renner/Teller-Jahn/Teller system are strong to the level that, most likely, abolishes the Born-Oppenheimer approximation for this system, all this in contrast to our previous findings (see above publication).

Original languageEnglish
Pages (from-to)8497-8505
Number of pages9
JournalJournal of Physical Chemistry A
Volume117
Issue number36
DOIs
Publication statusPublished - Sep 12 2013

    Fingerprint

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this