Ab initio dynamical models of weakly bonded complexes in the atmosphere

L. P. Sukhanov; V. V. Zheleznyakov; N. L. Zakamskaya; Shavkat Sh. Nabiev

doi:10.1117/12.411934

29 December 2000 Ab initio dynamical models of weakly bonded complexes in the atmosphere

L. P. Sukhanov, V. V. Zheleznyakov, N. L. Zakamskaya, Shavkat Sh. Nabiev

Proceedings Volume 4341, Seventh International Symposium on Atmospheric and Ocean Optics; (2000) https://doi.org/10.1117/12.411934
Event: 7th International Symposium on Atmospheric and Ocean Optics, 2000, Tomsk, Russian Federation

Abstract

Based on ab initio calculations by the Hartree-Fock-Roothaan method of the potential energy surface of the complex H₂O...HF, the optimum model (both in the sense of exactness and simplicity) is built to calculate the low-frequency shift (Delta) v of the vibrational band of arbitrary monomer Y when it forms the weakly bonded complex H₂O...Y under the atmosphere conditions. The model uses only parameters of the one-dimensional potential function of the anharmonic oscillator Y in the field of the H₂O molecule; the model is based on the fact that the vibrational variables of the fast and slow subsystems are adiabatically separated in the complexes with the hydrogen bonds.

Citation Download Citation

L. P. Sukhanov, V. V. Zheleznyakov, N. L. Zakamskaya, and Shavkat Sh. Nabiev "Ab initio dynamical models of weakly bonded complexes in the atmosphere", Proc. SPIE 4341, Seventh International Symposium on Atmospheric and Ocean Optics, (29 December 2000); https://doi.org/10.1117/12.411934

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