8.
Ferreira M. M. C., “INTERPRETATION OF INFRARED INTENSITIES BASED
ON THE ATOMIC POLAR TENSOR PARTITION. THE ROH MOLECULES (R=H, CH3,
NH2 OH, F)”, J. Mol. Struct.,
218,
285-289 (Mar 1990).
[Special issue Molecular Spectroscopy and Molecular Structure1989,
Part B: Proceedings of the XIXth European Congress on Molecular
Spectroscopy (EUCMOS XIX), held in Dresden, Democratic Republic of
Germany on 3-8 September 1989. See Notes.]
[Article in section: Molecular Constants.]
Abstract.
The Atomic Polar Tensors (APT) of the H atom for ROH molecules where
R = H, CH3, NH2,
HO and F, are calculated by the ab initio method using the 4-31
G basis set. The results are interpreted in terms of the charge, charge-flux,
atomic dipole flux and homopolar dipole flux contributions.
Keywords.
Keywords Plus.