A b i n i t i o study on the lone pair contributions to the infrared intensities of ammonia

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Abstract
Dipole moment derivatives and lone pair moment derivatives with respect to symmetry coordinates have been calculated for ammonia from a near Hartree–Fock wave function (13, 8, 2/8, 2→ 8, 5, 2/4, 1). The dipole moment derivatives are compared with earlier ab initio and CNDO results. Two distinct definitions of the lone pair moment have been used, one based on the highest occupied MO, the other on the appropriate LMO. The calculations reveal large lone pair moment contributions to all dipole moment derivatives. The ab initio results for the lone pair moment and lone pair moment derivatives are compared with the simple hybridization model introduced by McKean and Schatz.