Ab initio CI study of the hydrogen bibromide ion
โ Scribed by A.B. Sannigrahi; S.D. Peyerimhoff
- Book ID
- 119117263
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 514 KB
- Volume
- 165
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio MRD CI calculations using an extended basis set have been performed on the FHBr-ion in order to determine its electronic structure and hydrogen bond energy. The equilibirum F-H/H...Br distances are predicted to be 1.73913.344, 1.777/ 3.073 and I .786/3.064 bohr by the SCF, MRD CI and estim
The equilibrium geometry and hydrogen-bonding energy of the heterobiialide ion FHCl-have been calculated by ab initio SCF and hIRD CI methods using an A0 basis set of near Hartree-Fock quality. In the most stable (linear) conformation of this ion, the equilibrium F-Cl/F-H distances are predicted to
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
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