MRCI(SD) calculations have been performed for the adiabatic potential curves and dipole transition moments of diatomic zinc. Only the four valence electrons of the system are treated explicitly, whereas the atomic cores are replaced by the energy-adjusted pseudopotentials. The spin-orbit coupling ha
Adiabatic potential curves for the Cd2 dimer
โ Scribed by E. Czuchaj; F. Rebentrost; H. Stoll; H. Preuss
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 619 KB
- Volume
- 225
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
Adiabatic potential curves for the ground state and several excited states of the KZn and KCd excimers have been calculated using the MRCI(SD) pseudopotential method. The valence electrons of the system are treated explicitly, whereas the atomic cores are simulated by semi-empirical energy adjusted
Potential energy curves of (NaRb) + are investigated by an ab initio one-electron approach. The inner electrons are modelled by non-empirical relativistic pseudopotentials. The core polarization potential is included and the deviation of the core-core interaction from I/R has been corrected. The spe
## Abstract The ground state potential curves of the Zn~2~, Cd~2~, and Hg~2~ dimers calculated at different levels of theory are presented and compared with each other as well as with experimental and other theoretical studies. The calculations at the level of DiracโCoulomb Hamiltonian (DCH), 4โcom