Application of self-consistent-field ab initio calculations to organic molecules
- 22 August 1977
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 34 (2) , 557-571
- https://doi.org/10.1080/00268977700101901
Abstract
The complete GVFF of dimethylether has been determined from ab initio (4–31 G) energies. The scale-factor method was applied to adjust seven scale factors on 85 experimental frequencies. The average difference between calculated and experimental frequencies amounted to 6·2 cm-1 or 0·44 per cent. Infra-red and Raman intensities of CH3OCH3 were measured in the gas phase. Calculated infra-red intensities (using the same 4–31 G basis set) agree well with the experimental data. Raman intensities, however, deviate greatly.Keywords
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