A conformational study of the h3o+ ion by an MO-SCF ab initio calculation
โ Scribed by M. Allavena; E. Le Clec'h
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 455 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0022-2860
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๐ SIMILAR VOLUMES
Ah initlo calculations are reported For the systems .ti(H20)~' and Cu(H~0)z' with n up to 7. Tine cdcul2ted binding ene&s increase monotically up 10 ,I = 6, v&h equal binding energ& for IL = 6 2nd 7 foi Z& Al"'cation. AR estimate of the enihalpy of hydration of M3' \_ IS given, based on model calcuh
The electron mrrefation energies of both the ground and n -+ n\* excited states ofrne~y~e~~~e (CHaNH) are investi-@ted by means of ab initio SCF hf0 CI calculations. The n-r ZT\* sir&et and triptet state energies of methylenimine are obtained througb 3461-dimensional CL including the singly, doubly