Generalized molecular orbital theory. Application to borane and diborane
β Scribed by Taylor, T. E.; Hall, M. B.
- Book ID
- 118120576
- Publisher
- American Chemical Society
- Year
- 1980
- Tongue
- English
- Weight
- 890 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The useful perturbation expressions for wave functions and energies ## Ε½ . that are needed in perturbational molecular orbital PMO theory are rederived and generalized in two aspects: First, degenerate systems now can be treated in a systematic manner, as in the case of nondegenerate systems. Seco
## Abstract Even after completing a multiconfiguration selfβconsistentβfield (MCSCF) calculation, one must often include additional configuration interaction (CI) to obtain quantitative or semiquantitative results. There is some question of whether the prior MCSCF calculation is worthwhile, if addi