Calculations of spectra and dynamics of rare-gas halogen molecule complexes using the semi-empirical potential energy surfaces

Alexei A. Buchachenko; N. F. Stepanov

doi:10.1117/12.267790

3 March 1997 Calculations of spectra and dynamics of rare-gas halogen molecule complexes using the semi-empirical potential energy surfaces

Alexei A. Buchachenko, N. F. Stepanov

Author Affiliations +

Proceedings Volume 3090, 12th Symposium and School on High-Resolution Molecular Spectroscopy; (1997) https://doi.org/10.1117/12.267790
Event: 12th Symposium and School on High Resolution Molecular Spectroscopy, 1996, St. Petersburg, Russian Federation

Abstract

Semiempirical intermolecular diatomics-in-molecule first- order perturbation theory for the rare gas atom -- halogen molecule interaction potentials is implemented for accurate quantum calculations on the structure, vibrational energy levels, and decay dynamics of the corresponding van der Waals complexes. The results obtained for Ar. . .I₂, Ar. . .Cl₂, and Ne. . .Cl₂ complexes demonstrate the high accuracy of semiempirical potential energy surfaces.

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Alexei A. Buchachenko and N. F. Stepanov "Calculations of spectra and dynamics of rare-gas halogen molecule complexes using the semi-empirical potential energy surfaces", Proc. SPIE 3090, 12th Symposium and School on High-Resolution Molecular Spectroscopy, (3 March 1997); https://doi.org/10.1117/12.267790

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