naa a22 4500 510734413 CHVBK 20180411083004.0 cr unu---uuuuu 180411e20130701xx s 000 0 eng 10.1007/s12039-013-0429-3 doi (NATIONALLICENCE)springer-10.1007/s12039-013-0429-3 Quasi-classical trajectory study of the reaction N(4S) + H2 and its reverse reaction: Role of initial vibrational and rotational excitations in chemical stereodynamics [Elektronische Daten] [JUAN ZHANG, SHUNLE DONG] To investigate the effects of reagent vibrational and rotational states on the stereodynamical properties of the N(4S) + H2(v, j) → NH + H reaction and its reverse reaction of H(2S) + NH(v, j) → N(4S) + H2, we reported a detailed quasiclassical trajectory study using the 4A″ double many-body expansion potential energy surface and at the collision energy of 35kcal/mol. The density distribution of P(θ r) as a function of the angle between $\boldsymbol{k}$ and $\boldsymbol{j^\prime} $ , and that of P(ϕ r) as a function of the dihedral angle between the plane containing $\boldsymbol{k}$ - ${\boldsymbol{k^\prime}} $ and the plane containing $\boldsymbol{k^\prime}$ - $\boldsymbol{j^\prime} $ , the normal differential cross-sections as well as the averaged product rotational alignment parameter $\left\langle {P_2 \left({\boldsymbol{j^\prime} \cdot \boldsymbol{k}} \right)} \right\rangle $ are calculated and reported. Comparison between the two reactions has showed that the degrees of alignment and orientation of products related to reagent rovibrational state have marked differences for the two reactive systems. Graphical Abstract The calculated average rotational alignment parameter $\left\langle {P_2 \left({\boldsymbol{j^\prime} \cdot \boldsymbol{k}} \right)} \right\rangle $ as a function of the initial vibrational and rotational quantum numbers for the N(4S) + H2 and NH + H(2S) reactions, illustrating the dependence of the product alignment on initial vibrational and rotational excitations. Indian Academy of Sciences, 2013 Stereodynamics features nationallicence vibrational excitation nationallicence rotational excitation nationallicence quasiclassical trajectory calculation nationallicence ZHANG JUAN College of Information Science and Engineering, Ocean University of China, 266071, Qingdao, China aut DONG SHUNLE College of Information Science and Engineering, Ocean University of China, 266071, Qingdao, China aut Journal of Chemical Sciences Springer India 125/4(2013-07-01), 895-903 0974-3626 125:4<895 2013 125 12039 https://doi.org/10.1007/s12039-013-0429-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0429-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- ZHANG JUAN College of Information Science and Engineering, Ocean University of China, 266071, Qingdao, China aut NATIONALLICENCE 700 1- DONG SHUNLE College of Information Science and Engineering, Ocean University of China, 266071, Qingdao, China aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/4(2013-07-01), 895-903 0974-3626 125:4<895 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer