### Abstract

In this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of F (P 12 2) + H2 (ν=j=0) reaction on the Alexander-Stark-Werner potential energy surface. In this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. The reactant and product components of the wave function are solved independently. For the excited state reaction, the state-to-state reaction probabilities for J=0.5 are calculated. Comparing the state-to-state reaction probabilities, it is found that the vibrational population of the HF product is dominated by vibrational levels ν=2 and 3. The rotation specific reaction probabilities of HF product in j=1 and 2 are larger than those in other rotational levels. As the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of HF product in ν=3 shift to higher collision energy.

Original language | English (US) |
---|---|

Article number | 134301 |

Journal | Journal of Chemical Physics |

Volume | 124 |

Issue number | 13 |

DOIs | |

State | Published - Apr 7 2006 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*124*(13), [134301]. https://doi.org/10.1063/1.2181985

**Nonadiabatic reactant-product decoupling calculation for the F ( 2P 1/2) + H 2 reaction.** / Zhang, Yan; Xie, Ting Xian; Han, Ke Li; Zhang, John.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 124, no. 13, 134301. https://doi.org/10.1063/1.2181985

}

TY - JOUR

T1 - Nonadiabatic reactant-product decoupling calculation for the F ( 2P 1/2) + H 2 reaction

AU - Zhang, Yan

AU - Xie, Ting Xian

AU - Han, Ke Li

AU - Zhang, John

PY - 2006/4/7

Y1 - 2006/4/7

N2 - In this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of F (P 12 2) + H2 (ν=j=0) reaction on the Alexander-Stark-Werner potential energy surface. In this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. The reactant and product components of the wave function are solved independently. For the excited state reaction, the state-to-state reaction probabilities for J=0.5 are calculated. Comparing the state-to-state reaction probabilities, it is found that the vibrational population of the HF product is dominated by vibrational levels ν=2 and 3. The rotation specific reaction probabilities of HF product in j=1 and 2 are larger than those in other rotational levels. As the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of HF product in ν=3 shift to higher collision energy.

AB - In this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of F (P 12 2) + H2 (ν=j=0) reaction on the Alexander-Stark-Werner potential energy surface. In this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. The reactant and product components of the wave function are solved independently. For the excited state reaction, the state-to-state reaction probabilities for J=0.5 are calculated. Comparing the state-to-state reaction probabilities, it is found that the vibrational population of the HF product is dominated by vibrational levels ν=2 and 3. The rotation specific reaction probabilities of HF product in j=1 and 2 are larger than those in other rotational levels. As the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of HF product in ν=3 shift to higher collision energy.

UR - http://www.scopus.com/inward/record.url?scp=34547853842&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34547853842&partnerID=8YFLogxK

U2 - 10.1063/1.2181985

DO - 10.1063/1.2181985

M3 - Article

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 13

M1 - 134301

ER -