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- W2949175087 abstract "Ab initio self-consistent-field calculations using effective core potentials and polarized double-zeta basis sets are reported for the arsenic compounds H{sub 3}As, H{sub 3}AsO, H{sub 3}AsS, F{sub 3}As, F{sub 3}AsO, F{sub 3}AsS, cis- and trans-H{sub 2}AsOH, and HAsO. The calculated geometries, rotational constants, vibrational frequencies, Coriolis coupling constants, centrifugal distortion constants, infrared band intensities, and force fields are compared with the available experimental data. Good agreement is found in the case of the known molecules, especially H{sub 3}As and F{sub 3}As, so that the predictions for the unknown molecules are expected to be realistic. The theoretical results confirm a recent spectroscopic identification of H{sub 3}AsO, H{sub 2}AsOH, and HAsO and suggest reassignment of several observed frequencies." @default.
- W2949175087 created "2019-06-27" @default.
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- W2949175087 date "1990-07-10" @default.
- W2949175087 modified "2023-09-27" @default.
- W2949175087 title "ChemInform Abstract: Ab initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Arsine Oxides and Sulfides R3AsY (R: H, F; Y: O, S) and Related Compounds" @default.
- W2949175087 cites W2030268730 @default.
- W2949175087 doi "https://doi.org/10.1002/chin.199028003" @default.
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