Commun. Comput. Chem., 6 (2018), pp. 23-34.
Published online: 2018-05
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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} }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.