1 March 1992 Ab initio quantum mechanical prediction of the vibrational frequencies of the hexathiometadiphosphate anion P2S62-
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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.
© (1992) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Martin Ystenes, Martin Ystenes, Wolfgang Brockner, Wolfgang Brockner, Frank Menzel, 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); doi: 10.1117/12.56429; https://doi.org/10.1117/12.56429
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