CALCULATED SPECTROSCOPIC PROPERTIES OF SOME SMALL POLYATOMIC ANIONS

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1986

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Ohio State University

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Near-equilibrium potential surfaces have been calculated for the electronic ground states of the anions $NH_{2}^{-}, PH_{2}^{-}, AsH_{2}^{-}, HCC^{-}, HO_{2}^{-}, N_{3}^{-}$, and $HCO_{2}^{-}$ from highly correlated CEPA wavefunctions. Anharmonic vibrational frequencies and IR intensities have been computed and other spectroscopic properties such as rototional constants, centrifugal distortion constants and rotation-vibration coupling constants are reported.

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Adress: Fachbereich Chemie der Universit\""{a}t Kaiserslautern, D-6750 Kaiserslautern, West Germany
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http://hdl.handle.net/1811/16915

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989