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
Ab initio study of the ν(CO2) mode in EDA complexes
✍ Scribed by M.H. Jamróz; J.Cz. Dobrowolski; K. Bajdor; M.A. Borowiak
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 300 KB
- Volume
- 349
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract __Ab initio__ calculations [MP2, MP4SDTQ, and QCISD(T)] using different basis sets [6‐31G(d,p), cc‐pVXZ (X = D, T, Q), and aug‐cc‐pVDZ] and density functional theory [B3LYP/6‐31G(d,p)] calculations were carried out to study the OCS · (CO~2~)~2~ van der Waals trimer. The DFT has proved i
Minimal basis se: SCF calculations have been carried out on 2-furancarboxaldehyde (furfural). The internal-rotation equilibrium in the vapour phase and in various solvents has been investigated with a satisfactory agreement with the experimental results.