Ab-initio configuration interaction calculations of hydronium ion excited states
β Scribed by R.C. Raffenetti; H.J.T. Preston; Joyce J. Kaufman
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 575 KB
- Volume
- 46
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The vertical spectrum for the low-lying excited states of the Lid cluster in its optimal rhombic geometry has been determined by a large-scale direct CI procedure. The energy of the lowest triplet state has also been computed by allowing for full nuclear relaxation. The optimum geometry is found to
The excited states of the permangaoate and chromate ions are described by better-than-mintimal basis set SCFMO CI calculations. Tbe results are compared with the experimental absorption spectra.
The N Is (NOI) core-hole states of p-mtromlne are caiculacd by a CI procedure rhat rakes account of both orlmsl rcl~xat~on and corrclatlon effects A utelhte peak ammg from the ewlwtion Ibl(n) -Sbl(n) IS calcul3wd IO occur 2 6 cV from the mam lonrrauon peak. with a rclatwc mtcnsity of 66%. These resu
Large scale ab initio calculations are presented for the excited-state reactions of deprotonation and dehydrogenation of the hydronium cation. Experimental data are in close agreement with theoretical results. The presented excited-state properties of the hydronium cation are interesting for being a