An ab initio CI study of the stability and electronic structure of NiCO and CuCO
โ Scribed by Tae-Kyu Ha; Minh Tho Nguyen
- Book ID
- 119116087
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 557 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The equilibrium geometry of the ground state (X 'xc,), vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the trichloride ion, Cl,, by the ab initio MRD CI method using a double-zeta plus polarization basis set. The calculated transition energies a
J,%e ~~arac~cris~es of the UoCI m&c& and its various dissociation praducts are investigated with the help of the ab initio MRD CX method; the HOC1 dipole moment as well as the structural data for the isomeric HCIO species are also eal-c&ted. The results obtained for the vertical spectrum of HOC1 sug
The ground-state spectroscopic constants, vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the dibromide ion, Brc by the ab initio MRD CI method using a double-zeta Gaussian basis augmented with a set of diffuse p functions, together with an s an
Large basis and weIl\_correiated ab initio electronic structure cdlcuiations have been performed on the simple h&(I) salts, h&F2 and Mg2CI,. The electron withdrswing power of the halogens gives rise to significant metal-metal bonding and consequently these as yet unobservccl. univalent salts are cal