Application of the molecular orbital method to the magnetochemistry of spin-paired octahedral complexes
β Scribed by Yu. M. Udachin; M. E. Dyatkina
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1967
- Tongue
- English
- Weight
- 360 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0022-4766
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Optimal Gaussian-type orbital GTO basis sets of positron and electron in positron-molecule complexes are proposed by using the full variational treatment of Ε½ . molecular orbital FVMO method. The analytical expression for the energy gradient with respect to parameters of positronic and electronic GT
The alternant molecular orbital method is a device for taking into account the horizontal correlation among electrons posessing different spins. A comparison with the configurationinteraction treatment suggests that in the case of aromatic hydrocarbons the method can yield reliable results only if t