An ab initio SCF-MO study of the protonation of the isoelectronic series N2 to BeNe
โ Scribed by Henry S. Rzepa
- Book ID
- 119116422
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 252 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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
The polarization (energy lowering, electronic displacements and induced dipoles) and cbargr-transfer effects are separately computed for the approach of a proton in various directions towards formamide, and the further effect of the geometrical deformations of the attacked molecule is established. N