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Organometallic photochemistry: AB initio potential energy surfaces as reaction maps of the primary photoprocess

✍ Scribed by C. Daniel

Book ID
113138438
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
525 KB
Volume
97
Category
Article
ISSN
0010-8545

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πŸ“œ SIMILAR VOLUMES

Ab initio potential energy surfaces for
Ab initio potential energy surfaces for the reaction of BH2 with NO
✍ John A. Harrison; Robert G.A.R. Maclagan πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 310 KB

Optimised geometries and harmonic vibrational frequencies for possible products and intermediates of the reaction of BH2 with NO, calculated at the HF/6-31G\* level of theory, are presented. Energies calculated using these optimised geometries at the HF, MP2 and MP4SDQ levels of theory are given.

AB INITIO CALCULATIONS OF THE POTENTIAL
AB INITIO CALCULATIONS OF THE POTENTIAL ENERGY SURFACES FOR THE UNIMOLECULAR DISSOCIATION REACTION OF ETHYLENE OXIDE
✍ Joseph J. Belbruno πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 170 KB πŸ‘ 2 views

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