Ab initio studies of the NF2Li and NHLi2 dimers
β Scribed by A.M. Sapse; Duli C. Jain
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 378 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
For the 2 βΊ q ground states of the ions Li q , Li y , and Be q , the dependence 2 2 2 Ε½ . of the magnetic moment parametrized by g-shifts on the bond length R was studied at Ε½ the ROHF level. The β¬ g-values were calculated via a perturbative approach complete to . second order in BreitαPauli interac
The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen
The structure of the (SO2) 2 dimer involving one or two S-O bonds has been investigated by means of ab initio calculations at the PUMP4/6-31 + G\*//UMP2/6-31 + G\* level. Two minima with one S-O bond are found; their formation energies are in reasonable agreement with experimental data. Two bifurcat