Theoretical Studies of H + H2 Rotationally Inelastic Scattering
- 15 May 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 56 (10), 4930-4946
- https://doi.org/10.1063/1.1676971
Abstract
Rotationally inelastic H,H2 scattering, without rearrangement, was studied quantum mechanically in three dimensions. A close‐coupling technique was employed with a basis set consisting of unperturbed molecular functions. The resulting coupled differential equations were solved numerically by a technique recently developed by Gordon. The Porter‐Karplus semi‐empirical potential surface was used to represent the H3 system. Cross sections were calculated for relative kinetic energies of 0.05 to 0.50 eV. Various approximations were investigated and their effect on the inelastic cross sections were computed; they include variation of the number of terms in the expansion of the exact wavefunction, exclusion of high‐order asymmetry contributions to the potential surface, treating the H2 target as a rigid rotor fixed at some specified internuclear distance, and modifying the long‐range behavior of the Porter‐Karplus surface. Differential cross sections in the helicity representation were also computed for various energies.Keywords
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