Non-adiabatic coupling and conical intersection(s) between potential energy surfaces for HeH2+. (17th June 2020)

• Record Type: Journal Article
• Authors: Gupta, Ankur Kumar; Dhindhwal, Vikash; Baer, Michael; Sathyamurthy, Narayanasami; Ravi, Satyam; Mukherjee, Soumya; Mukherjee, Bijit; Adhikari, Satrajit
• Is Part Of: Molecular physics. Volume 118:Number 12(2020)
• Publication Date: 2020-06-17
• Subjects: Nonadiabatic coupling -- conical intersection; HeH2+; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2019.1683243
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : By computing the non-adiabatic coupling terms and the adiabatic-to-diabatic transformation angle along closed contours in nuclear configuration space using the CASSCF method and the aug-cc-pVTZ basis set for the lowest three electronic states of HeH2 +, we explore the conical intersection between states in near collinear and noncollinear geometries, particularly in the C 2v geometry. GRAPHICAL ABSTRACT: