Theoretical study of stereodynamics for reaction O(3P)+HCl

Tong Zhu; Guo Dong Hu; Jian Zhong Chen; Xin Guo Liu; Qing Gang Zhang

doi:10.1088/1674-1056/19/8/083402

Theoretical study of stereodynamics for reaction O(³P)+HCl

Tong Zhu, Guo Dong Hu, Jian Zhong Chen, Xin Guo Liu, Qing Gang Zhang

Shandong Normal University

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

7 Scopus citations

Abstract

The vector correlation between products and reagents for reaction O( ³P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground ³A″ state [Ramachandran and Peterson, J. Chem. Phys. 119(2003)9550]. The generalised differential cross section (2π/σ) (dσ₀₀/dw_t) is presented in the centre of mass frame. The distribution of dihedral angles, P(φ_r), and the distribution of angles between k and j′, P(θ_r), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.

Original language	English
Article number	083402
Journal	Chinese Physics B
Volume	19
Issue number	8
DOIs	https://doi.org/10.1088/1674-1056/19/8/083402
State	Published - Aug 2010
Externally published	Yes

Keywords

Differential cross sections
Product rotational polarization
Quasi-classical trajectory
Vector correlations

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10.1088/1674-1056/19/8/083402

Cite this

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title = "Theoretical study of stereodynamics for reaction O(3P)+HCl",

abstract = "The vector correlation between products and reagents for reaction O( 3P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119(2003)9550]. The generalised differential cross section (2π/σ) (dσ00/dwt) is presented in the centre of mass frame. The distribution of dihedral angles, P(φr), and the distribution of angles between k and j′, P(θr), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.",

keywords = "Differential cross sections, Product rotational polarization, Quasi-classical trajectory, Vector correlations",

author = "Tong Zhu and Hu, \{Guo Dong\} and Chen, \{Jian Zhong\} and Liu, \{Xin Guo\} and Zhang, \{Qing Gang\}",

year = "2010",

month = aug,

doi = "10.1088/1674-1056/19/8/083402",

language = "英语",

volume = "19",

journal = "Chinese Physics B",

issn = "1674-1056",

publisher = "IOP Publishing Ltd.",

number = "8",

}

TY - JOUR

T1 - Theoretical study of stereodynamics for reaction O(3P)+HCl

AU - Zhu, Tong

AU - Hu, Guo Dong

AU - Chen, Jian Zhong

AU - Liu, Xin Guo

AU - Zhang, Qing Gang

PY - 2010/8

Y1 - 2010/8

N2 - The vector correlation between products and reagents for reaction O( 3P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119(2003)9550]. The generalised differential cross section (2π/σ) (dσ00/dwt) is presented in the centre of mass frame. The distribution of dihedral angles, P(φr), and the distribution of angles between k and j′, P(θr), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.

AB - The vector correlation between products and reagents for reaction O( 3P)+HCl→OH+Cl is studied using a quasi-classical trajectory (QCT) method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119(2003)9550]. The generalised differential cross section (2π/σ) (dσ00/dwt) is presented in the centre of mass frame. The distribution of dihedral angles, P(φr), and the distribution of angles between k and j′, P(θr), are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of the product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration.

KW - Differential cross sections

KW - Product rotational polarization

KW - Quasi-classical trajectory

KW - Vector correlations

UR - https://www.scopus.com/pages/publications/78649365871

U2 - 10.1088/1674-1056/19/8/083402

DO - 10.1088/1674-1056/19/8/083402

M3 - 文章

AN - SCOPUS:78649365871

SN - 1674-1056

VL - 19

JO - Chinese Physics B

JF - Chinese Physics B

IS - 8

M1 - 083402

ER -

Theoretical study of stereodynamics for reaction O(³P)+HCl

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Keywords

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