Ab inito molcc111ar clcctromc \tructurc thcorv has been used to prcdlct the structnrcs and rclatwe energiics of the normJ1 and ring zoomers of triatomic sulfur. Self-consistent-field theory was used in onjunction with a double zeta basis set S(lls7p/6~4p), augmented by three sets of s and p bond fun
A computational evaluation of relative stabilities of the open C2v and cyclic D3h forms of ozone
✍ Scribed by Zdeněk Slanina; Filip Uhlik
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 434 KB
- Volume
- 196
- Category
- Article
- ISSN
- 0040-6031
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initio molecular orbital calculations at the MP2/6-311 + G\*\*//MP2/6-311 + G\*\* level show that the enol tautomer of acetoacetic acid in which the ketone group is enolized, 2, is more stable than its isomer in which the carboxylic acid group is enolized, 3, by 11•3 kcal mol Ϫ 1 . This differenc
Hybrid density functional theory calculations on the structures, vibrational frequencies, electron binding and dissociation energies, and bonding properties of CuO - 3 and CuO 3 species have been carried out. Stable isomers containing an O 3 subunit and composed of O 2 bound to CuO have been located