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
Nonadiabatic reactant-product decoupling calculation for the F ( 2P 1/2) + H 2 reaction. / Zhang, Yan; Xie, Ting Xian; Han, Ke Li; Zhang, John.
In: Journal of Chemical Physics, Vol. 124, No. 13, 134301, 07.04.2006.Research output: Contribution to journal › Article
}
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 -