caa a22 4500 445866918 CHVBK 20180317145500.0 cr unu---uuuuu 170323e20111201xx s 000 0 eng 10.1140/epjd/e2011-20297-6 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-20297-6 Diabatization of the reactive F + H2 system employing rigorous Berry phases [Elektronische Daten] [A. Das, D. Mukhopadhyay, S. Adhikari, M. Baer] 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. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Das A. Department of Chemistry, University of Calcutta, 700 009, Kolkata, India aut Mukhopadhyay D. Department of Chemistry, University of Calcutta, 700 009, Kolkata, India aut Adhikari S. Department of Physical Chemistry, Indian Association for Cultivation of Science, Jadavpur, 700 032, Kolkata, India aut Baer M. The Fritz Haber Research Center for Molecular Dynamics The Hebrew University of Jerusalem, 91904, Jerusalem, Israel aut The European Physical Journal D Springer-Verlag 65/3(2011-12-01), 373-381 1434-6060 65:3<373 2011 65 10053 https://doi.org/10.1140/epjd/e2011-20297-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-20297-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Das A. Department of Chemistry, University of Calcutta, 700 009, Kolkata, India aut NATIONALLICENCE 700 1- Mukhopadhyay D. Department of Chemistry, University of Calcutta, 700 009, Kolkata, India aut NATIONALLICENCE 700 1- Adhikari S. Department of Physical Chemistry, Indian Association for Cultivation of Science, Jadavpur, 700 032, Kolkata, India aut NATIONALLICENCE 700 1- Baer M. The Fritz Haber Research Center for Molecular Dynamics The Hebrew University of Jerusalem, 91904, Jerusalem, Israel aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 65/3(2011-12-01), 373-381 1434-6060 65:3<373 2011 65 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer