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, Wolfgang Brockner, 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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