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A theoretical study on the paths of photodissociation: ketene .fwdarw. methylene + carbon monoxide

โœ Scribed by Yamabe, Shinichi; Morokuma, Keiji


Book ID
121331614
Publisher
American Chemical Society
Year
1978
Tongue
English
Weight
703 KB
Volume
100
Category
Article
ISSN
0002-7863

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The protonation and hydration of carbon suboxide (O=C=C=C=O) were studied by ab initio molecular orbital methods. While the geometries of the stationary points were optimized using MP2/6-31G(d,p) calculations, relative energies were estimated using QCISD(T)/6-31G(d,p) and 6-311G(d,p) ZPE. The behavi