AB INITIO calculations of the electronic properties of N-4 in KN3
β Scribed by GaryD. Bent; RalphH. Bartram; AngeloR. Rossi; PeterJ. Kemmey
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 214 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0038-1098
No coin nor oath required. For personal study only.
π 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 potential energy curves, dipole, quadrupole, octopole and hexadecapole moment functions of the ground X 'Z+ state of NO+ have been calculated at Hartree-Fock, CASSCF, MR-CI and MP2 levels using a [ Ss6p3d] basis set In addition, dipole polansablhtles have also been calculated at the HF and MP2 l