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Quasi-classical trajectory study of the effect of reactant rotation in H(D)+HBr→H2(HD)+Br reactions

J. Urban, J. Tiňo, and V. Klimo

Polymer Institute, Slovak Academy of Sciences, CS-84236 Bratislava


Abstract: The influence of the rotational state of reactants on the reaction cross-section of the two reactions: H+HBr→H2+Br and D+HBr →HD+Br was studied by the method of quasi-classical trajectories. The results obtained are compared with the values calculated according to Sathyamurthy's relation for the rotational quantum number Jmin. We find good agreement between his predictions and the QCT calculations.The QCT results were the basis for the analysis of the rotational and vibrational states of products and their dependence on J. The validity of the vibrational adiabaticity was confirmed for all cases followed and the effect of the rotational excitation of reactants on the rotational excitation of the products was revealed.

Full paper in Portable Document Format: 452a257.pdf


Chemical Papers 45 (2) 257–263 (1991)

Monday, June 17, 2024

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