Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.
Ab initio potential energy surfaces for BH+2
β Scribed by David M. Hirst
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 428 KB
- Volume
- 95
- Category
- Article
- ISSN
- 0009-2614
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