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Proceedings Paper

Ab initio quantum mechanical prediction of the vibrational frequencies of the hexathiometadiphosphate anion P2S62-
Author(s): Martin Ystenes; Wolfgang Brockner; Frank Menzel
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Paper Abstract

A series of ab initio quantum mechanical calculations on the vibrational spectra of thiophosphate ions has been performed. We report the results for the metathiodiphosphate ion P2S62- at the RHF/STO-5G* level, (5G on 1s, 3G on the rest). Calculations on other thiophosphate ions have shown that these basic sets give good fits to observed frequencies.

Paper Details

Date Published: 1 March 1992
PDF: 2 pages
Proc. SPIE 1575, 8th Intl Conf on Fourier Transform Spectroscopy, (1 March 1992); doi: 10.1117/12.56429
Show Author Affiliations
Martin Ystenes, Norwegian Institute of Technology (Norway)
Wolfgang Brockner, Technical Univ. Clausthal (Germany)
Frank Menzel, Technical Univ. Clausthal (Germany)

Published in SPIE Proceedings Vol. 1575:
8th Intl Conf on Fourier Transform Spectroscopy
Herbert Michael Heise; Ernst Heiner Korte; Heinz W. Siesler, Editor(s)

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