Ab initio SW and IEPA PNO correlation energy calculations with hrge gaussian basis sets are reported for Mao+. The equilibrium geometry is pynmidal both from SCF and LEPA PNO calculations. The inversion barrier is increased considerably by the inclusion of electron correlation.
Calculation of molecular vibrations with the inclusion of the electronic correlation energy. Example: pyridazine
✍ Scribed by F. Billes; H. Mikosch
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 339 KB
- Volume
- 349
- Category
- Article
- ISSN
- 0022-2860
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