Ab initio calculations, including electron correlation, were employed to compute the geometries and energies of all stable C 2 H 4 O species, as well as four transition states along the potential surfaces connecting oxirane to the unimolecular dissociation products. The calculations indicate that th
Ab initio Potential Energy Surfaces of Large Reaction Systems
β Scribed by A. M. Mebel
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 7 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
Eigenvalues corresponding to the three torsional degrees of freedom were calculated for the water trimer and its deuterated isotopomer in four sets of calculations involving different potential energy surfaces. The four potential surfaces were developed in this work by reparametrization of the CKL f