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Molecular basis sets for atom—molecule collisions

✍ Scribed by C.S. Lin

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
245 KB
Volume
57
Category
Article
ISSN
0009-2614

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✦ Synopsis

It is show that the adequacy of molecular basis sets deteriorates as the energy approaches the excitation threshold and that augmentation of a viirational manifoId twice removed from the upper viirational level causes r&igiile effects on the cross sections. In an earlier work [l J , an exact quantum mechanical study, utilizing the Ezstes-Secrest algorithm [Z] which is based on the Arthurs-DaIgarno formalism [3], was carried out for the rotationai-viirational excitations of par-a-H2 in colhsion with He. Up to 80 fully coupled channels were included in the calculations for three total energies, 1.0752,1.4113, and 1.6129 eV, and fully converged cross sections were obtained. The calculations suggested that the adequacy of a small mofecular basis set deteriorates as the energy approaches the excitation threshold. A sxies of calculations, for 09498 eV, was conducted

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