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- W1995330134 abstract "Abstract The ab initio multireference single- and double-excitation configuration interaction (MRD-CI) method has been used to calculate the potential surfaces for the six lowest-lying electronic states of the TeOH molecule. The 2A″ ground state is predicted to have a bent equilibrium geometry. The first excited state, 2A′, is calculated to lie 2695 cm−1 above the ground state. The MORBID program package has been used for the rotation–vibration analysis of the electronic ground state, for which the term values of the fundamental levels are calculated as 582 cm−1 for the Te–O stretching mode, 959 cm−1 for the bending mode, and 3655 cm−1 for the O–H stretching mode." @default.
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- W1995330134 date "2007-07-01" @default.
- W1995330134 modified "2023-10-18" @default.
- W1995330134 title "A theoretical study of TeOH in its electronic ground state" @default.
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- W1995330134 doi "https://doi.org/10.1016/j.jms.2007.05.004" @default.
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