The quasi-classical trajectory （QCT） is calculated to study the stereodynamics properties of the title reaction H（^2S） ＋ NH （X^3 ∑^-, v = 0, j = 0）→ N（^4S） ＋ H2 on the ground state ^4A″ potential energy s...The quasi-classical trajectory （QCT） is calculated to study the stereodynamics properties of the title reaction H（^2S） ＋ NH （X^3 ∑^-, v = 0, j = 0）→ N（^4S） ＋ H2 on the ground state ^4A″ potential energy surface （PES） constructed by Zhai and Han [2011 Jr. Chem. Phys. 135 104314]. The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results. The effects of the collision energy on the k-kt distribution and the product polarization of H2 are studied in detail. It is found that the scattering direction of the product is strongly dependent on the collision energy. With the increase in the collision energy, the scattering directions of the products change from backward scattering to forward scattering. The distribution of P（Or） is strongly dependent on the collision energy below the lower collision energy （about 11.53 kcal/mol）. In addition, the P（（Pr） distribution dramatically changes as the collision energy increases. The calculated QCT results indicate that the collision energy plays an important role in determining the stereodynamics of the title reaction.展开更多
基金supported by the National Natural Science Foundation of China (Grant Nos. 11074103,10974078,and 11174117)the Discipline Construction Fund of Ludong University,China
文摘The quasi-classical trajectory （QCT） is calculated to study the stereodynamics properties of the title reaction H（^2S） ＋ NH （X^3 ∑^-, v = 0, j = 0）→ N（^4S） ＋ H2 on the ground state ^4A″ potential energy surface （PES） constructed by Zhai and Han [2011 Jr. Chem. Phys. 135 104314]. The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results. The effects of the collision energy on the k-kt distribution and the product polarization of H2 are studied in detail. It is found that the scattering direction of the product is strongly dependent on the collision energy. With the increase in the collision energy, the scattering directions of the products change from backward scattering to forward scattering. The distribution of P（Or） is strongly dependent on the collision energy below the lower collision energy （about 11.53 kcal/mol）. In addition, the P（（Pr） distribution dramatically changes as the collision energy increases. The calculated QCT results indicate that the collision energy plays an important role in determining the stereodynamics of the title reaction.
