### Abstract

The O( ^{3}P, ^{1}D)+H _{2}→OH+H reaction is studied using trajectory dynamics within the approximate quantum potential approach. Calculations of the wave-packet reaction probabilities are performed for four coupled electronic states for total angular momentum J=0 using a mixed coordinate/polar representation of the wave function. Semiclassical dynamics is based on a single set of trajectories evolving on an effective potential-energy surface and in the presence of the approximate quantum potential. Population functions associated with each trajectory are computed for each electronic state. The effective surface is a linear combination of the electronic states with the contributions of individual components defined by their time-dependent average populations. The wave-packet reaction probabilities are in good agreement with the quantum-mechanical results. Intersystem crossing is found to have negligible effect on reaction probabilities summed over final electronic states.

Original language | English |
---|---|

Article number | 244307 |

Journal | Journal of Chemical Physics |

Volume | 124 |

Issue number | 24 |

DOIs | |

Publication status | Published - 2006 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

^{3}P,

^{1}P) + H

_{2}system.

*Journal of Chemical Physics*,

*124*(24), [244307]. https://doi.org/10.1063/1.2208615

**Semiclassical nonadiabatic dynamics based on quantum trajectories for the O( ^{3}P, ^{1}P) + H _{2} system.** / Garashchuk, Sophya; Rassolov, Vitaly A.; Schatz, George C.

Research output: Contribution to journal › Article

^{3}P,

^{1}P) + H

_{2}system',

*Journal of Chemical Physics*, vol. 124, no. 24, 244307. https://doi.org/10.1063/1.2208615

^{3}P,

^{1}P) + H

_{2}system. Journal of Chemical Physics. 2006;124(24). 244307. https://doi.org/10.1063/1.2208615

}

TY - JOUR

T1 - Semiclassical nonadiabatic dynamics based on quantum trajectories for the O( 3P, 1P) + H 2 system

AU - Garashchuk, Sophya

AU - Rassolov, Vitaly A.

AU - Schatz, George C

PY - 2006

Y1 - 2006

N2 - The O( 3P, 1D)+H 2→OH+H reaction is studied using trajectory dynamics within the approximate quantum potential approach. Calculations of the wave-packet reaction probabilities are performed for four coupled electronic states for total angular momentum J=0 using a mixed coordinate/polar representation of the wave function. Semiclassical dynamics is based on a single set of trajectories evolving on an effective potential-energy surface and in the presence of the approximate quantum potential. Population functions associated with each trajectory are computed for each electronic state. The effective surface is a linear combination of the electronic states with the contributions of individual components defined by their time-dependent average populations. The wave-packet reaction probabilities are in good agreement with the quantum-mechanical results. Intersystem crossing is found to have negligible effect on reaction probabilities summed over final electronic states.

AB - The O( 3P, 1D)+H 2→OH+H reaction is studied using trajectory dynamics within the approximate quantum potential approach. Calculations of the wave-packet reaction probabilities are performed for four coupled electronic states for total angular momentum J=0 using a mixed coordinate/polar representation of the wave function. Semiclassical dynamics is based on a single set of trajectories evolving on an effective potential-energy surface and in the presence of the approximate quantum potential. Population functions associated with each trajectory are computed for each electronic state. The effective surface is a linear combination of the electronic states with the contributions of individual components defined by their time-dependent average populations. The wave-packet reaction probabilities are in good agreement with the quantum-mechanical results. Intersystem crossing is found to have negligible effect on reaction probabilities summed over final electronic states.

UR - http://www.scopus.com/inward/record.url?scp=33745601178&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33745601178&partnerID=8YFLogxK

U2 - 10.1063/1.2208615

DO - 10.1063/1.2208615

M3 - Article

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 244307

ER -