Stereodynamics studies of the Sr+HF reaction using time-dependent quantum wave packet method

Bi Yu Tang; Ben Hui Yang; Li Zhang; Ke Li Han; John Z.H. Zhang

doi:10.1016/S0009-2614(00)00768-5

Stereodynamics studies of the Sr+HF reaction using time-dependent quantum wave packet method

Bi Yu Tang, Ben Hui Yang, Li Zhang, Ke Li Han, John Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

A time-dependent wave packet calculation is carried out for the Sr+HF reaction in three dimensions. The effects of the reagent initial excitation on the total reaction probabilities (final states summed) as a function of collision energy are studied for the v=0, 1 and j<20 states of HF. It is found that the vibrational excitation can enhance effectively the Sr+HF reaction. A detailed study on steric effects for the reaction at zero total angular momentum is also performed. The calculated results show that the F side of the HF molecule is the most favorite side for reactive attacks and the reactivity strongly depends on the attack angle.

Original language	English (US)
Pages (from-to)	381-388
Number of pages	8
Journal	Chemical Physics Letters
Volume	327
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)00768-5
State	Published - Sep 15 2000

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/S0009-2614(00)00768-5

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title = "Stereodynamics studies of the Sr+HF reaction using time-dependent quantum wave packet method",

abstract = "A time-dependent wave packet calculation is carried out for the Sr+HF reaction in three dimensions. The effects of the reagent initial excitation on the total reaction probabilities (final states summed) as a function of collision energy are studied for the v=0, 1 and j<20 states of HF. It is found that the vibrational excitation can enhance effectively the Sr+HF reaction. A detailed study on steric effects for the reaction at zero total angular momentum is also performed. The calculated results show that the F side of the HF molecule is the most favorite side for reactive attacks and the reactivity strongly depends on the attack angle.",

author = "Tang, {Bi Yu} and Yang, {Ben Hui} and Li Zhang and Han, {Ke Li} and Zhang, {John Z.H.}",

note = "Funding Information: This work has been supported in part by Outstanding Young Scientist Foundation of China from NSFC, and the State Committee of Science and Technology of China. ",

year = "2000",

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doi = "10.1016/S0009-2614(00)00768-5",

language = "English (US)",

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TY - JOUR

T1 - Stereodynamics studies of the Sr+HF reaction using time-dependent quantum wave packet method

AU - Tang, Bi Yu

AU - Yang, Ben Hui

AU - Zhang, Li

AU - Han, Ke Li

AU - Zhang, John Z.H.

N1 - Funding Information: This work has been supported in part by Outstanding Young Scientist Foundation of China from NSFC, and the State Committee of Science and Technology of China.

PY - 2000/9/15

Y1 - 2000/9/15

N2 - A time-dependent wave packet calculation is carried out for the Sr+HF reaction in three dimensions. The effects of the reagent initial excitation on the total reaction probabilities (final states summed) as a function of collision energy are studied for the v=0, 1 and j<20 states of HF. It is found that the vibrational excitation can enhance effectively the Sr+HF reaction. A detailed study on steric effects for the reaction at zero total angular momentum is also performed. The calculated results show that the F side of the HF molecule is the most favorite side for reactive attacks and the reactivity strongly depends on the attack angle.

AB - A time-dependent wave packet calculation is carried out for the Sr+HF reaction in three dimensions. The effects of the reagent initial excitation on the total reaction probabilities (final states summed) as a function of collision energy are studied for the v=0, 1 and j<20 states of HF. It is found that the vibrational excitation can enhance effectively the Sr+HF reaction. A detailed study on steric effects for the reaction at zero total angular momentum is also performed. The calculated results show that the F side of the HF molecule is the most favorite side for reactive attacks and the reactivity strongly depends on the attack angle.

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VL - 327

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EP - 388

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Stereodynamics studies of the Sr+HF reaction using time-dependent quantum wave packet method

Abstract

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