Temperature dependence of the quasiclassical reactivity for vibrationally excited hydrogen molecules colliding with hydrogen atoms

✍ Scribed by A. Laganà

• Publisher: John Wiley and Sons
• Year: 1986
• Tongue: English
• Weight: 561 KB
• Volume: 18
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.550180910

✦ Synopsis

A discussion of reactants vibrational energy and temperature dependence of reactive rate constants for the hydrogen atom hydrogen molecule reaction is presented for a matrix of values calculated at 0 < u < 10 and temperatures in the range from 300 K to 4000 K. A parametrization of the results is attempted. A comparison with rate constant values obtained from an approximate quantum treatment is also reported.

Calculations and Results

Classical

trajectory calculations were carried out on the Cray X-MP 12 at CINECA (Bologna-1) using a vectorized version of the program of Muckerman [171, which is based on a selection of initial conditions of the importance sampling type [MI. Modifications were