The variable core approach in the SCF MO calculation of heteroatomic systems
โ Scribed by Kichisuke Nishimoto
- Publisher
- Springer
- Year
- 1968
- Tongue
- English
- Weight
- 378 KB
- Volume
- 10
- Category
- Article
- ISSN
- 1432-2234
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## Abstract Charge distributions in FeCO for different FeโC distances and the FeโCโO angle equal to 180ยฐ and 90ยฐ have been computed by the BMV method, a semiempirical SCF scheme including overlap and especially suited for transitionโmetal atoms. A comparison with available EHT and __ab initio__ cal
The optical spectrum in the near W region has been calculated for MO&-using the CAS SCF method with an effective core potential description of the inner shells of Mo and Cl. The results indicate that the frrst transition, at =19000 cm-', is probably formally associated with a transition between the