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AB initio molecular orbital calculations on the pentadienyl radical

✍ Scribed by A. Hinchliffe; J.C. Cobb

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
431 KB
Volume
23
Category
Article
ISSN
0022-2860

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πŸ“œ SIMILAR VOLUMES

AB initio molecular orbital calculations
AB initio molecular orbital calculations on the benzyl, anilino and phenoxyl radicals
✍ A. Hinchliffe πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 214 KB

We report a high quality gaussian orbital calculation on the benzyl, anilino and phenoxyl radicals. We have also calculated the ESR hyperfine coupling constants for these radicals and find reasonably good agreement with experiment.

Ab initio molecular orbital calculations
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Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w

Ab initio calculations on the benzyl rad
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✍ A. Hinchliffe πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 96 KB

An ab initio calculation of the ESR.proton coupling constants in the benzyl radical is reported. The results compare reasonably well with experLrnent aa~d are similar to those obtained from semi-empirical rr electron calculations.