The effect of vibrational excitation of the reaction O(3P) + HCl → OH + Cl for the 3A″ electronic states

Huirong Liu; Xinguo Liu; Tong Zhu; Haizhu Sun; Qinggang Zhang

doi:10.1142/S0219633610006183

The effect of vibrational excitation of the reaction O(³P) + HCl → OH + Cl for the ³A″ electronic states

Huirong Liu, Xinguo Liu, Tong Zhu, Haizhu Sun, Qinggang Zhang

Shandong Normal University

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

2 Scopus citations

Abstract

Using the quasi-classical trajectory (QCT) method, this paper has explored the product rotational polarization for the reaction O(³P) + HCl → OH + Cl on the ³A″ potential energy surface constructed by Ramachandran B et al. (Ramachandran B et al., J. Chem. Phys. 119: 9590, 2003). The distributions of product polarization P(θ_r), P(φ_r) and the generalized polarization-dependent differential cross-sections (2π/σ)(dσ₀₀/dω_t) and (2π/σ)(dσ₂₂₊/dω_t) have been calculated. The results indicate that the vibrational excitation of HCl has a considerable influence on the distribution of the k-j′ correlation and the k-k′-j′ correlation.

Original language	English
Pages (from-to)	1033-1042
Number of pages	10
Journal	Journal of Theoretical and Computational Chemistry
Volume	9
Issue number	6
DOIs	https://doi.org/10.1142/S0219633610006183
State	Published - Dec 2010
Externally published	Yes

Keywords

Stereodynamics
polarization-dependent differential cross-section
quasi-classical trajectory method

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10.1142/S0219633610006183

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title = "The effect of vibrational excitation of the reaction O(3P) + HCl → OH + Cl for the 3A″ electronic states",

abstract = "Using the quasi-classical trajectory (QCT) method, this paper has explored the product rotational polarization for the reaction O(3P) + HCl → OH + Cl on the 3A″ potential energy surface constructed by Ramachandran B et al. (Ramachandran B et al., J. Chem. Phys. 119: 9590, 2003). The distributions of product polarization P(θr), P(φr) and the generalized polarization-dependent differential cross-sections (2π/σ)(dσ00/dωt) and (2π/σ)(dσ22+/dωt) have been calculated. The results indicate that the vibrational excitation of HCl has a considerable influence on the distribution of the k-j′ correlation and the k-k′-j′ correlation.",

keywords = "Stereodynamics, polarization-dependent differential cross-section, quasi-classical trajectory method",

author = "Huirong Liu and Xinguo Liu and Tong Zhu and Haizhu Sun and Qinggang Zhang",

year = "2010",

month = dec,

doi = "10.1142/S0219633610006183",

language = "英语",

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journal = "Journal of Theoretical and Computational Chemistry",

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publisher = "World Scientific",

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TY - JOUR

T1 - The effect of vibrational excitation of the reaction O(3P) + HCl → OH + Cl for the 3A″ electronic states

AU - Liu, Huirong

AU - Liu, Xinguo

AU - Zhu, Tong

AU - Sun, Haizhu

AU - Zhang, Qinggang

PY - 2010/12

Y1 - 2010/12

N2 - Using the quasi-classical trajectory (QCT) method, this paper has explored the product rotational polarization for the reaction O(3P) + HCl → OH + Cl on the 3A″ potential energy surface constructed by Ramachandran B et al. (Ramachandran B et al., J. Chem. Phys. 119: 9590, 2003). The distributions of product polarization P(θr), P(φr) and the generalized polarization-dependent differential cross-sections (2π/σ)(dσ00/dωt) and (2π/σ)(dσ22+/dωt) have been calculated. The results indicate that the vibrational excitation of HCl has a considerable influence on the distribution of the k-j′ correlation and the k-k′-j′ correlation.

AB - Using the quasi-classical trajectory (QCT) method, this paper has explored the product rotational polarization for the reaction O(3P) + HCl → OH + Cl on the 3A″ potential energy surface constructed by Ramachandran B et al. (Ramachandran B et al., J. Chem. Phys. 119: 9590, 2003). The distributions of product polarization P(θr), P(φr) and the generalized polarization-dependent differential cross-sections (2π/σ)(dσ00/dωt) and (2π/σ)(dσ22+/dωt) have been calculated. The results indicate that the vibrational excitation of HCl has a considerable influence on the distribution of the k-j′ correlation and the k-k′-j′ correlation.

KW - Stereodynamics

KW - polarization-dependent differential cross-section

KW - quasi-classical trajectory method

UR - https://www.scopus.com/pages/publications/79551600387

U2 - 10.1142/S0219633610006183

DO - 10.1142/S0219633610006183

M3 - 文章

AN - SCOPUS:79551600387

SN - 0219-6336

VL - 9

SP - 1033

EP - 1042

JO - Journal of Theoretical and Computational Chemistry

JF - Journal of Theoretical and Computational Chemistry

IS - 6

ER -

The effect of vibrational excitation of the reaction O(³P) + HCl → OH + Cl for the ³A″ electronic states

Abstract

Keywords

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