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- W2093420439 abstract "Abstract Ab initio quantum-mechanical calculations, at the HF SCF level of theory, were performed on the planar C 2v and pyramidal C 3v coordination structures of LiPO 3 and NaPO 3 . Preference for bidentate binding is indicated for alkali-metal metaphosphates. Harmonic vibrational frequencies were computed for the free PO 3 − and all the C 2v and C 3v forms of LiPO 3 and NaPO 3 . The 18 isotopic patterns predicted for bidentate and monodentate C 2v structures are discussed. SCF MO calculations are also reported for LiNO 3 and NaNO 3 molecules in order to extend previous ab initio studies. The theoretical results were compared with gas phase electron diffraction and IR spectroscopy data." @default.
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- W2093420439 date "1990-08-01" @default.
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- W2093420439 title "Coordination structures and vibrational frequencies of Li and Na metaphosphates and nitrates. An ab initio SCF study" @default.
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- W2093420439 doi "https://doi.org/10.1016/0301-0104(90)80117-g" @default.
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