Structural and spectral features of (H2O...HF)n complexes where n=1-3

Natalja A. Zvereva; Shavkat Sh. Nabiev; Yurii N. Ponomarev

doi:10.1117/12.370484

19 November 1999 Structural and spectral features of (H₂O...HF)_n complexes where n=1-3

Natalja A. Zvereva, Shavkat Sh. Nabiev, Yurii N. Ponomarev

Proceedings Volume 3983, Sixth International Symposium on Atmospheric and Ocean Optics; (1999) https://doi.org/10.1117/12.370484
Event: Sixth International Symposium on Atmospheric and Ocean Optics, 1999, Tomsk, Russian Federation

Abstract

The molecular structure and properties of (H₂O...HF)_n, n equals 1 - 3, complexes were studied. Structural parameters were found from HF/6-31G* ab initio geometry optimization. Vibrational frequencies were calculated from Newton-Raphson/3-21G ab initio optimization routine of second derivatives of the potential. Analysis of spectral features of complexes such as vibrational band shift has been done.

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Natalja A. Zvereva, Shavkat Sh. Nabiev, and Yurii N. Ponomarev "Structural and spectral features of (H₂O...HF)_n complexes where n=1-3", Proc. SPIE 3983, Sixth International Symposium on Atmospheric and Ocean Optics, (19 November 1999); https://doi.org/10.1117/12.370484

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