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
Semi-local pseudopotential calculations for the potential energies of the CaHe and CaNe systems
β Scribed by E. Czuchaj; F. Rebentrost; H. Stoll; H. Preuss
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 987 KB
- Volume
- 138
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Semi-empirical I-dependent pseudopotentials have been used in the MRCI(SD) calculation of the adiabatic potentials and dipole transition moments for the ZnHg and ZnCd pairs. Only the valence electrons of the system are treated explicitly. The atomic cores are simulated by the energy-adjusted pseudop
We studied the transferability of the localized orbitals (LOs) of interacting Ne atoms using several basis sets. Both at SCF and at MP2 and MP3 levels, the contributions of the LOs have been calculated and discussed for the Nez and Ne, systems. It was shown that for the LOs the transferability is s