Ab initio description of the fragmentation of H2O+(B2B2)
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...
| Authors: | , , |
|---|---|
| Format: | article |
| Publication Date: | 2015 |
| Country: | España |
| Institution: | Universidad Autónoma de Madrid |
| Repository: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Language: | English |
| OAI Identifier: | oai:repositorio.uam.es:10486/672792 |
| Online Access: | http://hdl.handle.net/10486/672792 https://dx.doi.org/10.1088/1742-6596/635/7/072023 |
| Access Level: | Open access |
| Keyword: | Ground state Molecules Positive ions Potential energy Química |
| Summary: | 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 timescale |
|---|