ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The coupling between the NH hydrogen inversion and the CNC bending modes of dimethyl-amine (DMA) is analyzed from ab initio calculations. For this purpose, the vibrational Hamiltonian is defined from the symmetry properties of the kinetic and potential operators. The two fundamental frequencies are determined with the Möller-Plesset perturbation theory up to four order (MP4). Calculated band positions are compared with data derived from other models in one dimension that reveal the strong effect of the interaction terms on the inversion bands. The frequencies of two components of the wagging fundamental are obtained to be 794.3 and 793.4 cm-1 with the two-dimensional model, in good agreement with experimental data. © 1996 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
