𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Non-empirical and mndo study of the geometry and electronic structure of H2XO radicals

✍ Scribed by Vincenzo Barone; Pier Luigi Cristinziano; Francesco Lelj; Annalisa Pastore; Nino Russo

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
411 KB
Volume
90
Category
Article
ISSN
0022-2860

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

The electronic structure and geometry of
The electronic structure and geometry of BF2 and NF2
✍ Colin Thomson; Douglas A. Brotchie πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 309 KB

Results 31e presented of ab initio 4cuIations on the BF, and NF, radicrrls. Geometry predictions for these species usirq different gaussian orbital basis sets are compared.

The electronic structure of cis- and tra
The electronic structure of cis- and trans-decalin radical cations in halocarbon matrices: an ESR and MNDO study
✍ V.I. Melekhov; O.A. Anisimov; L. SjΓΆqvist; A. Lund πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 642 KB

The ESR spectra of radical cations of cis-and trans-deealin have been recorded in different halocarbon matrices within the temperature range 4.2 IO 130 K. The ground-state structures of both isomers have been calculated using the UHF/MNDO technique and found to be 'As or ZB, for transdecalin+ and 'A

MNDO study of fragmentations in mass spe
MNDO study of fragmentations in mass spectrometry. Part I. The geometry and electron structure of [C3H6O] + Λ™ systems and [C2H3O]+ ions
✍ Jan HruΕ‘Γ‘k; Martin Tkaczyk πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 478 KB

## MNDO calculations of [C3H ,0]+' predict the parallel existence of both structures of radical cations of acetone (1) and propen-2-01 (2) in electron ionization spectra. The calculated heats of formation of 1+' (A@"Do = 783.2 kJ mol-' and of 2" (AflNDo = 649.8 kJ mol-') are in very good agreement