Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)

This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in The Journal of of Physical Chemistry Letters, copyright © American Chemical Society after peer review. To access the final edited and published work, see DOI: http://dx.doi.org/10.1021/jz5022894
A quantum-mechanical study of the predissociation of H2O+(B˜ 2B2) is carried out by using wave packet propagations on ab initio potential energy surfaces connected by nonadiabatic couplings. The simulations show that within the first 30 fs, 80% of the initial wave packet is transferred from the B 2B2 to the A˜ 2A1 electronic state through a conical intersection. A much slower transfer (in the ps timescale) from the A˜ 2A1 to the X˜2B1 state due to a Renner-Teller coupling determines the fragmentation branching ratios, which are in accordance with the experimental measurements
This work has been partially supported by projects ENE2007-62934 and ENE2011-28200 (Secretaría de Estado de I+D+i, Spain) and the European COST actions CM1204 (XLIC) and MP1002 (Nano-IBCT). The calculations have been performed at the Centro de Computación Científica of the UAM.