Pseudopotential calculations for the potential energies of LiHe and BaHe
β Scribed by E. Czuchaj; F. Rebentrost; H. Stoll; H. Preuss
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 710 KB
- Volume
- 196
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Potential energy curves for the CaHe system are recalculated using a modified version of the pseudopotential method. Unlike our previous calculations, the CaHe diatomic is now handled as a four-electron system. In the Cl calculation, only the valence electrons of Ca are active, whereas the electrons
Using non-local pseudopotential operators to describe the core electrons, the geometry of palladium (II) acetylacetonate has been obtained at the RHF level. The valence ionization energies of this molecule have been calculated using the Zph-TDA method and yield an assignment of the PE spectrum in ag
Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an