Potential energy curve of the ground state of the titanium dimer
β Scribed by Yoshi-ichi Suzuki; Takeshi Noro; Fukashi Sasaki; Hiroshi Tatewaki
- Book ID
- 114143346
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 185 KB
- Volume
- 461-462
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
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.
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