Vibrational States Of The Triplet Electronic State Of H 3 +. The Role Of Non-Adiabatic Jahn-Teller Coupling

Keywords

Diabatization; Geometrical phase; Jahn-Teller effect; Non-adiabatic coupling; Vibronic states

Abstract

Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the most important part of the non-Born-Oppenheimer coupling between them. The diabatization procedure proposed by Longuet-Higgins is then applied to transform the two adiabatic ab initio potential energy surfaces of the triplet-H3+ state into a 2×2 diabatic matrix. The diabatization takes into account the effect of the geometrical phase due to the conical intersection between the two adiabatic potential surfaces. The results are compared to the calculation involving only the lowest adiabatic potential energy surface of the triplet-H3+ ion and neglecting the geometrical phase. The energy difference between results with and without the non-adiabatic coupling and the geometrical phase is about one wave number for the lowest vibrational levels.

Publication Date

10-16-2015

Publication Title

Chemical Physics

Volume

460

Number of Pages

43-50

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1016/j.chemphys.2015.04.020

Socpus ID

84942504164 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84942504164

This document is currently not available here.

Share

COinS