Ab initio molecular orbital calculations on the water-carbon dioxide system: Molecular complexes
✍ Scribed by B. Jönsson; G. Karlström; H. Wennerström
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 249 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w
The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures
Ab uutlo molecular orbltal calculations are reported for beryllwm and magnesmm atom complcws with water. Be . OH2 and Mg OHz, .md for speaes resultmg from mscrtlon of the metal atom(s) Into tbc water molcculc. HBeOH, HhQKltf. HBcOBeH. and HhlgOhlgH