## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2° are predicted. The calculated vi
Ab initio calculation of the electronic structure of the Ni(CN)42− ion
✍ Scribed by J. Demuynck; A. Veillard; G. Vinot
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 490 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o
The ground-state electronic structure. vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the S,N-ion by the ab mitio MRD CI method using a basis set of near Hartree-Fock quality. At the highest level oftheory (estimated full CI), S2N-1s predicted
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