An ab initio analysis of the electronic structure and harmonic frequencies of nickel porphyrin
β Scribed by Mari Carmen Piqueras; Celeste McMichael Rohlfing
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 386 KB
- Volume
- 97
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Ab initio caIculatio~~ on the structure and geometry of the three isomers of NzH2 (Parzsdiimide, cifdiimide, and 1,ldihydrodiazine) were performed both on HT: and CI level using px..sLn basis sets with polarization functiotx The nuns uld cis isomers have singlet ground states; the tram isomer is fo
An ab initio LCGO MO SCF calculation using the Roothaan open-shell procedure was carried out on C202. The electronic structure and stability of the molecule is discussed.
The bond Zen#hs and angles obtained by means of a 4-31G basis agee aith electron diffraction ddtd\_ The calculated Si-0-Si bending potenti& shoning a minimum for the linear xrangement. is discussed \\ith regard to avadsble experimental information. Calcutated dipole moments and ionization potenti&