A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of CI(<sup>2</sup>P) + H <inf>2</inf>→HCIX̃<sup>1</sup>Σ<inf>g</inf><sup>+</sup> H( <sup>2</sup>S) reaction
A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of CI(<sup>2</sup>P) + H <inf>2</inf>→HCIX̃<sup>1</sup>Σ<inf>g</inf><sup>+</sup> H( <sup>2</sup>S) reaction
| dc.contributor.author | Ghosal, Subhas | |
| dc.contributor.author | Mahapatra, Susanta | |
| dc.date.accessioned | 2022-03-27T00:15:53Z | |
| dc.date.available | 2022-03-27T00:15:53Z | |
| dc.date.issued | 2004-09-22 | |
| dc.description.abstract | The vibronic and spin-orbit (SO) coupling effects in the state-selected dynamics of the title reaction with the aid of a time-dependent wave packet approach were investigated. It was observed that Collinear approach of the Cl(2P) atom to the H2 molecule splits the degeneracy of the 2P state and gave rise to 2∑ and 2π electronic states. For the uncoupled adiabatic and diabatic surfaces, companion calculations were carried out in order to explicitly reveal the impact of two different surface coupling mechanisms. Quantum scattering calculations were carried out to elucidate the impact of the vibronic and SO coupling effects. | |
| dc.identifier.citation | Journal of Chemical Physics. v.121(12) | |
| dc.identifier.issn | 00219606 | |
| dc.identifier.uri | 10.1063/1.1784781 | |
| dc.identifier.uri | http://aip.scitation.org/doi/10.1063/1.1784781 | |
| dc.identifier.uri | https://dspace.uohyd.ac.in/handle/1/3010 | |
| dc.title | A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of CI(<sup>2</sup>P) + H <inf>2</inf>→HCIX̃<sup>1</sup>Σ<inf>g</inf><sup>+</sup> H( <sup>2</sup>S) reaction | |
| dc.type | Journal. Article | |
| dspace.entity.type |
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