Calculations of the bending potentials of MgOH and BeOH
β Scribed by William E. Palke; Bernard Kirtman
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 219 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Self-consislenl field and pcrlurbalion calculations for rhe bending potentials of MgOH and BcOH arc presenkd_ Each molecule's polenllal is found IO be primanly a quadc rumSon of the displacement from linearily_ Recent spectroscopic observalions confirm Lhis predicilon for MgOH.
π SIMILAR VOLUMES
Ab znitio MO calculations of intermolecular potentials using conventional Gaussian basis set have a tendency to over emphasize binding due to underestimation of exchange repulsion. A modified semiempirical method has been suggested and results are found to be reliable at medium-and long-range separa
Using millimeter wave absorption spectroscopy we have recorded pure rotation spectra of MgOH in its ground vibrational state and in six excited vibrational states. We have also determined a large number of bending vibrational energies, and the Mg-O stretching frequency, using dispersed fluorescence