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Counterintuitive orbital mixing in semiempirical and ab initio molecular orbital calculations

✍ Scribed by Ammeter, J. H.; Buergi, H. B.; Thibeault, J. C.; Hoffmann, R.


Book ID
118738480
Publisher
American Chemical Society
Year
1978
Tongue
English
Weight
784 KB
Volume
100
Category
Article
ISSN
0002-7863

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Ab initio molecular orbital calculations
✍ O.P. Strausz; R.K. Gosavi; H.E. Gunning πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 322 KB

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