Ab initio quantum mechanical prediction of the vibrational frequencies of the hexathiometadiphosphate anion P2S62-

Martin Ystenes; Wolfgang Brockner; Frank Menzel

doi:10.1117/12.56429

1 March 1992 Ab initio quantum mechanical prediction of the vibrational frequencies of the hexathiometadiphosphate anion P2S62-

Martin Ystenes, Wolfgang Brockner, Frank Menzel

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Proceedings Volume 1575, 8th Intl Conf on Fourier Transform Spectroscopy; (1992) https://doi.org/10.1117/12.56429
Event: Eighth International Conference on Fourier Transform Spectroscopy, 1991, Lubeck-Travemunde, Germany

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.

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Martin Ystenes, Wolfgang Brockner, and Frank Menzel "Ab initio quantum mechanical prediction of the vibrational frequencies of the hexathiometadiphosphate anion P2S62-", Proc. SPIE 1575, 8th Intl Conf on Fourier Transform Spectroscopy, (1 March 1992); https://doi.org/10.1117/12.56429

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