An ab initio X leg Be 2 ground state potential is determined from all-electron SCF/valence-shell MR-CI calculations which account for core-valence correlation by an effective core polarization potential. The position of the minimum is found at R e = 4.627 bohr in full agreement with experiment and t
The ground-state potential curve of the beryllium dimer
✍ Scribed by Margareta R. A. Blomberg; Per E. M. Siegbahn; Björn O. Roos
- Book ID
- 104580155
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 929 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0020-7608
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The convergence of ab initio calculations of the beryllium dimer potential is examined with several basis sets and orders of perturbation theory. When the atomic pair natural orbital basis set calculations are extrapolated to the complete basis set and full CI limits, the calculated parameters: R,=2
Potential energy surface for methyl fluoride dimer has been studied theoretically with ab initio molecular orbital method, using a 4-31G basis set. Dimer dissociation energies, Mulliken electronic populations, and dipole moments were obtained.