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
On the ground-state properties of the germanium dimer
β Scribed by Gianfranco Pacchioni
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 218 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
A theoretical evafuation of the bond length, vibrational frequency and dissociation energy of the Ge2 molecule is reported. The effective core-potential Hartree-Fork cakulations foltoncd by estcnsive Cl give the following v~~Iucs: Re = 4.60 bohr. we = 217 cm-l. Dp = 254 eV. Thcsc values arc discussed and compnrcd with those oT previous rheorclical uork _ and with the znmilable esperimental data.
π SIMILAR VOLUMES
We have investigated the singlet states of the potentially Ge=Ge triply bonded parent compound GeaH, by ab initio theoretical techniques. The stable minima and their relative energies are surprisingly similar to those found in previous studies of S&Hz. Thus, we find a dibridged structure to be lowes
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.
## Abstract A detailed analysis of a severe intruder state problem in the multistate multireference perturbation theory (MSβMRPT) calculations on the ground state of manganese dimer is presented. An enormous number of detected intruder states (> 5000) do not permit finding even an approximate shape