Ab initiostudy of scandium fluoride molecules: ScF, ScF2, AND ScF3
β Scribed by V. G. Solomonik; A. A. Mukhanov
- Book ID
- 114989491
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2012
- Tongue
- English
- Weight
- 192 KB
- Volume
- 53
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The SCF potential surface of the ground state for NO~2~ was calculated by using program JAMOL 3. The McLeanβLoewβBerkowitz CGTO's were used as basis functions. One of the two Nο£ΏO distance __R__ is fixed to 2.25 a.u. and the other one __r__ and the ONO angle ΞΈ are varied from 2.25 to 5.0
Ah initlo calculations are reported For the systems .ti(H20)~' and Cu(H~0)z' with n up to 7. Tine cdcul2ted binding ene&s increase monotically up 10 ,I = 6, v&h equal binding energ& for IL = 6 2nd 7 foi Z& Al"'cation. AR estimate of the enihalpy of hydration of M3' \_ IS given, based on model calcuh