TY - JOUR
T1 - Theoretical Calculation of Vector Correlations for the Reaction
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 - <p style="text-align: justify;">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 $p(\theta_r),$ $p(\phi_r),$ $p(\theta_r, \phi_r)$,&nbsp;differential cross section $[{\rm DCS}; (2\pi/\sigma)(d\sigma_{00}/d\omega_t)],$&nbsp;and average rotational alignment factor $\langle p_2(cos\theta_r) \rangle.$&nbsp;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&nbsp;<span style="text-align: justify;">$\langle p_2(cos\theta_r) \rangle.$&nbsp;</span>In addition, while DCS is extremely
sensitive to the collision energy, it is not significantly affected by the vibrational
excitation of the reagents.</p>