Effect of collision energy on cross sections and product alignments for the C(1D) + H2 (v = 0, j = 0) insertion reactions

Lihua Kang; Bin Dai
May 2010
Canadian Journal of Chemistry;May2010, Vol. 88 Issue 5, p453
Academic Journal
Quasi-classical trajectory (QCT) calculations of total reaction probabilities and vibrationally state-resolved reaction probabilities at total angular momentum J = 0 as a function of collision energy for the C(1D)�+ H2 (v = 0, j = 0) reactions have been performed on an ab initio potential-energy surface [J. Chem. Phys.2001, 115, 10701]. In addition, the integral cross sections as a function of collision energy have been carried out for the same reaction. The product rotational alignments have also been calculated, which are almost invariant with respect to collision energies. On a effectu� des calculs th�oriques de trajectoire quasi-classique (TQC) sur une surface d��nergie potentielle ab initio [J. Chem. Phys.2001, 115, 10701] pour �valuer les probabilit�s totales de r�action et les probabilit�s de r�action r�solues en fonction de l��tat vibrationnel, � un moment angulaire J = 0 et en fonction de l��nergie de collision, des r�actions C(1D)�+ H2 (v = 0, j = 0). De plus, pour la m�me r�action, on a aussi �valu� les sections droites int�grales en fonction de l��nergie de collision. On a aussi calcul� les alignements rotationnels qui sont pratiquement invariables avec les �nergies de collision.


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