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A possible relativistic contribution to the singlet-triplet separation in methylene

✍ Scribed by David Feller; Ernest R. Davidson

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
118 KB
Volume
69
Category
Article
ISSN
0009-2614

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✦ Synopsis

The work of Desclauk et al. mdxates that the Fock-Dlrac relatlvlstic correction to the s'p'-sp3 ener,9 separation III carbon IS of the same order of magmtude as the difference between evpenmental and theoretical estimates of the sin&ttnplet separation III CH2.

πŸ“œ SIMILAR VOLUMES

Singlet-triplet separation in borylene.
Singlet-triplet separation in borylene. comparison with the methylidyne cation, methylene and the amino cation
✍ John A. Pople; Paul von RaguΓ© Schleyer πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 241 KB

Borylene (BH), which is known to have a 'Z' ground state, is predicted to have a low-lying 'II triplet state with an energy separation of 31.9 kcal/mol. The ab initio molecular-orbital method used is shown to give results which are consistent with theoretical and experimental data on CH', CH? and NH