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AB INITIO CALCULATIONS OF THE POTENTIAL ENERGY SURFACES FOR THE UNIMOLECULAR DISSOCIATION REACTION OF ETHYLENE OXIDE

✍ Scribed by Joseph J. Belbruno

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
170 KB
Volume
10
Category
Article
ISSN
0894-3230

No coin nor oath required. For personal study only.

✦ Synopsis

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 the primary step in the major reaction observed experimentally is the isomerization of oxirane along the ground-state potential surface to acetaldehyde. Calculations indicate that the experimental reaction products are derived from unimolecular decomposition on the acetaldehyde S 0 surface (CH 4 + CO) or, after intersystem crossing, along the lowest triplet state of acetaldehyde (CH 3 + HCO). Additional pathways connecting oxirane to a number of less energetically favorable ring-opened or fragmentation products are also presented.

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