## Abstract The processes involved in photoenolisations are theoretically simulated by an __ab initio__ SCF‐CI method, using __cis__‐2‐butenal as a prototype structure. The prominent role of the hydroxyl group conformation in the resulting transient (**2a**) is emphasized; its rotation ‘out of the
An ab initio SCF + CI study of the SH3 and SF3 radicals
✍ Scribed by François Volatron; Alain Demolliens; Jean-Michel Lefour; Odile Eisenstein
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 331 KB
- Volume
- 130
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
The equilibrium geometry and hydrogen-bonding energy of the heterobiialide ion FHCl-have been calculated by ab initio SCF and hIRD CI methods using an A0 basis set of near Hartree-Fock quality. In the most stable (linear) conformation of this ion, the equilibrium F-Cl/F-H distances are predicted to
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
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
Equilibrium geometries of the ground 0: "A, ) and the first excited electronic state (%I& the barrier to linearity in the ground state, vertical excitation ener@es and associated osctitor strengths or Metties of various excited states have been calculated for the chlorine ditluoride radical CIFz by