Ab initio description of the fragmentation of H2O+(2B2). (August 2015)

• Record Type: Journal Article
• Authors: Suárez, Jaime; Méndez, L; Rabadán, I
• Is Part Of: Journal of physics. Number 635(2015)
• Publication Date: 2015-08
• Subjects: Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/635/7/072023
• Languages: English
• ISSNs: 1742-6588

Abstract

Synopsis: A quantum-dynamical study of the fragmentation of H2 O + ( 2 B2 ) is carried out by using wave packet propagations on ab initio potential energy surfaces connected by nonadiabatic couplings assuming a Franck- Condon initial wave packet from the ground state of the water molecule. The simulations indicate that a conical intersection between the 2 B2 and à 2 A1 states of H2 O + allows the transfer of 80% of the initial wave packet within 30 fs, while the Renner-Teller coupling between the à 2 A1 and B1 states determines the fragmentation branching rations in the ps timescale.