TY - JOUR
T1 - Theoretical Calculation of Vector Correlations for the Reaction
AU - Chi , Hongyi
AU - Yu , Yongjiang
AU - He , Di
AU - Xing , Wenqiang
JO - Communications in Computational Chemistry
VL - 1
SP - 23
EP - 34
PY - 2025
DA - 2025/06
SN - 6
DO - http://doi.org/10.4208/cicc.2018.v6.n1.3
UR - https://global-sci.org/intro/article_detail/cicc/24205.html
KW - quasi-classical trajectory method, stereodynamics, potential energy surface, vector correlation.
AB - <p style="text-align: justify;">The stereodynamics of the reaction $H(^2S) + NH$ $(v= 0, 1, 2, 3; j = 0)→$$N(^4S) + H_2$ are studied using the quasi-classical trajectory method on a double many-body
expansion potential energy surface to understand the alignment and orientation of the
product molecules in the collision energy range of 2–20 kcal·${\rm mol}^{−1},$ The vibrational–rotational quantum number of the NH molecules is specifically investigated for $v = 0, 1,
2,$ and $3$ and $j = 0.$ The $P(\theta_r),$ $P(\phi_r ),$ $P(\theta_r ,\phi_r ),$ differential cross section [DCS; ($2\pi\sigma)$$(d\sigma_{00}/dw_t)],$ and average rotational alignment factor $〈P_2({\rm cos}\theta_r)〉$ are calculated. The
stereodynamics results indicate that the reagent vibrational quantum number and
initial collision energy significantly affect the distributions of the $k–j&#39;,$ $k–k&#39;–j&#39;$ and $k–k&#39;$ vector correlations along with $〈P_2({\rm cos} \theta_r)〉.$ In addition, while DCS is extremely
sensitive to the collision energy, it is not significantly affected by the vibrational
excitation of the reagents.</p>