Volume 6, Issue 1
Theoretical Calculation of Vector Correlations for the Reaction

Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing

Commun. Comput. Chem., 6 (2018), pp. 23-34.

Published online: 2018-05

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  • Abstract

The stereodynamics of the reaction H($^2$S) + NH $(υ= 0, 1, 2, 3; j = 0)$→N($^4$S) + H$_2$ are studied using the quasi-classical trajectory method on a double many-body expansion potential energy surface to understand the alignment and orientation of the product molecules in the collision energy range of 2–20 kcal·mol$^{-1}$ The vibrational–rotational quantum number of the NH molecules is specifically investigated for $v = 0, 1, 2,$ and $3$ and $j = 0.$ The $p(\theta_r),$ $p(\phi_r),$ $p(\theta_r, \phi_r)$, differential cross section $[{\rm DCS}; (2\pi/\sigma)(d\sigma_{00}/d\omega_t)],$ and average rotational alignment factor $\langle p_2(cos\theta_r) \rangle.$ are calculated. The stereodynamics results indicate that the reagent vibrational quantum number and initial collision energy significantly affect the distributions of the $k-j'$, $k-k'-j'$ and $k-k'$ vector correlations along with $\langle p_2(cos\theta_r) \rangle.$ In addition, while DCS is extremely sensitive to the collision energy, it is not significantly affected by the vibrational excitation of the reagents.

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@Article{CiCC-6-23, author = {Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing}, title = {Theoretical Calculation of Vector Correlations for the Reaction}, journal = {Communications in Computational Chemistry}, year = {2018}, volume = {6}, number = {1}, pages = {23--34}, abstract = {

The stereodynamics of the reaction H($^2$S) + NH $(υ= 0, 1, 2, 3; j = 0)$→N($^4$S) + H$_2$ are studied using the quasi-classical trajectory method on a double many-body expansion potential energy surface to understand the alignment and orientation of the product molecules in the collision energy range of 2–20 kcal·mol$^{-1}$ The vibrational–rotational quantum number of the NH molecules is specifically investigated for $v = 0, 1, 2,$ and $3$ and $j = 0.$ The $p(\theta_r),$ $p(\phi_r),$ $p(\theta_r, \phi_r)$, differential cross section $[{\rm DCS}; (2\pi/\sigma)(d\sigma_{00}/d\omega_t)],$ and average rotational alignment factor $\langle p_2(cos\theta_r) \rangle.$ are calculated. The stereodynamics results indicate that the reagent vibrational quantum number and initial collision energy significantly affect the distributions of the $k-j'$, $k-k'-j'$ and $k-k'$ vector correlations along with $\langle p_2(cos\theta_r) \rangle.$ In addition, while DCS is extremely sensitive to the collision energy, it is not significantly affected by the vibrational excitation of the reagents.

}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2018.v6.n1.3}, url = {http://global-sci.org/intro/article_detail/cicc/12039.html} }
TY - JOUR T1 - Theoretical Calculation of Vector Correlations for the Reaction AU - Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing JO - Communications in Computational Chemistry VL - 1 SP - 23 EP - 34 PY - 2018 DA - 2018/05 SN - 6 DO - http://doi.org/10.4208/cicc.2018.v6.n1.3 UR - https://global-sci.org/intro/article_detail/cicc/12039.html KW - quasi-classical trajectory method, stereodynamics, potential energy surface, vector correlation AB -

The stereodynamics of the reaction H($^2$S) + NH $(υ= 0, 1, 2, 3; j = 0)$→N($^4$S) + H$_2$ are studied using the quasi-classical trajectory method on a double many-body expansion potential energy surface to understand the alignment and orientation of the product molecules in the collision energy range of 2–20 kcal·mol$^{-1}$ The vibrational–rotational quantum number of the NH molecules is specifically investigated for $v = 0, 1, 2,$ and $3$ and $j = 0.$ The $p(\theta_r),$ $p(\phi_r),$ $p(\theta_r, \phi_r)$, differential cross section $[{\rm DCS}; (2\pi/\sigma)(d\sigma_{00}/d\omega_t)],$ and average rotational alignment factor $\langle p_2(cos\theta_r) \rangle.$ are calculated. The stereodynamics results indicate that the reagent vibrational quantum number and initial collision energy significantly affect the distributions of the $k-j'$, $k-k'-j'$ and $k-k'$ vector correlations along with $\langle p_2(cos\theta_r) \rangle.$ In addition, while DCS is extremely sensitive to the collision energy, it is not significantly affected by the vibrational excitation of the reagents.

Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing. (2018). Theoretical Calculation of Vector Correlations for the Reaction. Communications in Computational Chemistry. 6 (1). 23-34. doi:10.4208/cicc.2018.v6.n1.3
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