Open AccessAb initio description of the fragmentation of H2O+( 2B2)
Author(s) -
Jaime Suárez,
L. Méndez,
I. Rabadán
Publication year - 2015
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/635/7/072023
Subject(s) - conical intersection , wave packet , ab initio , fragmentation (computing) , atomic physics , quantum number , potential energy , ab initio quantum chemistry methods , physics , ground state , vibronic coupling , molecule , chemistry , excited state , quantum mechanics , computer science , operating system
A quantum-dynamical study of the fragmentation of H2O+(B2B2) 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 B2B2 and à 2A1 states of H2O+ allows the transfer of 80% of the initial wave packet within 30 fs, while the Renner-Teller coupling between the à 2A1 and B1 states determines the fragmentation branching rations in the ps timescal