Abstract
SynopsisA 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.
Highlights
Condon initial wave packet from the ground state of the water molecule
0.8 diabatic couplings, we have studied the fragmentation dynamics of water ions, assuming they are
Probability formed through Franck-Condon transitions from the ground state of the water molecule
Summary
Condon initial wave packet from the ground state of the water molecule. The simulations indicate that a conical intersection between the B 2B2 and A 2A1 states of H2O+ allows the transfer of 80% of the initial wave packet within 30 fs, while the Renner-Teller coupling between the A 2A1 and X 2B1 states determines the fragmentation branching rations in the ps timescale. In a recent work [1], we have carried out a
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