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

Synopsis A quantum-dynamical study of the fragmentation of H2O+(2B2) 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...

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Bibliographic Details
Published in:Journal of physics. Conference series 2015-09, Vol.635 (7)
Main Authors: Suárez, Jaime, Méndez, L, Rabadán, I
Format: Article
Language:English
Subjects:
Couplings
Fragmentation
Physics
Potential energy
Water chemistry
Wave packets
Online Access:Get full text
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Summary:Synopsis A quantum-dynamical study of the fragmentation of H2O+(2B2) 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 2B2 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 timescale.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/635/7/072023