Electric-dipole moments of H2O-formamide and CH3OH-formamide
β Scribed by G.T. Fraser; R.D. Suenram; F.J. Lovas
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 427 KB
- Volume
- 189
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
The dipole and quadrupole derivatives of Hz0 and HzS are calculated antiytically using the coupled Hartree-Fock method fust proposed by Gerratt and Mills. The greater efficiency of this method aUows SCF \vavefunctions very close IO the Harrrec-Fock limit to be used. Agreemen: with experimental dLltn
## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistriesβHF, MP2, and several density functionals paired with the 6β3