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

29th International Conference on Photonic, Electronic, and Atomic Collisions

Suárez, Jaime^1 ; Méndez, L.^1 ; Rabadán, I.^1

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Madrid

28049, Spain^1

关键词: Ab initio potential energy surface;    Conical intersection;    Franck-Condon;    Initial wave packet;    Non-adiabatic coupling;    Renner-Teller couplings;    Water molecule;    Wave packet propagation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/7/072023/pdf
DOI  :  10.1088/1742-6596/635/7/072023

来源: IOP

【 摘 要 】

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 B2B2and Ã2A1states of H2O+allows the transfer of 80% of the initial wave packet within 30 fs, while the Renner-Teller coupling between the Ã2A1and B1states determines the fragmentation branching rations in the ps timescale.