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