Infrared atomic charges, i.e. atomic charges derived from infrared intensities, are adequately represented by Mulliken's net charges corrected so as to fit the calculated dipole moment. We also show how to compute ab initio charge fluxes which may be compared with those derived from measured infrared intensities

Ab initio counterpart of infrared atomic charges: charge fluxes.

CASTIGLIONI, CHIARA;ZERBI, GIUSEPPE
1989-01-01

Abstract

Infrared atomic charges, i.e. atomic charges derived from infrared intensities, are adequately represented by Mulliken's net charges corrected so as to fit the calculated dipole moment. We also show how to compute ab initio charge fluxes which may be compared with those derived from measured infrared intensities
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/656390
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