Eur. Phys. J. D 65, 373-381 (2011)
https://doi.org/10.1140/epjd/e2011-20297-6

Regular Article

Diabatization of the reactive F  +  H₂ system employing rigorous Berry phases

¹ Department of Chemistry, University of Calcutta Kolkata, 700 009, India
² Department of Physical Chemistry, Indian Association for Cultivation of Science, Jadavpur, 700 032 Kolkata, India
³ The Fritz Haber Research Center for Molecular Dynamics The Hebrew University of Jerusalem, 91904 Jerusalem, Israel

^a e-mail: dm.chem.cu@gmail.com

Received: 20 May 2011
Received in final form: 9 September 2011
Published online: 1 December 2011

Abstract

In this article are presented the first ever derived single-valued diabatic potentials for the reactive H₂ +  F system based on a rigorous study of the conical intersection (ci) and Born-Oppenheimer non-adiabatic coupling terms (BO NACTs). This study revealed the existence of a Jahn-Teller (1, 2) ci located at a point on the collinear axis and a Renner-Teller (2, 3) ci along this axis. The diabatic potentials were calculated employing the rigorous adiabatic-to-diabatic transformation (ADT) angles (also known as mixing angles) which possess integer Berry phases along any closed contour at the region of interest in configuration space. The ADT angles were calculated employing BO NACTs and line integrals.