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Ab initio study on mechanisms of singlet oxygen reaction with ethylene

โœ Scribed by De-Zhan Chen; Bao-Ji Chen; Shi-Guang Ning

Book ID
112060207
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
377 KB
Volume
12
Category
Article
ISSN
0256-7660

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Ab initio self-consistent field theory, second-order Moller-Plesset perturbation theory, hybrid density functional theory (B3LYP), coupled cluster theory including single and double excitations and with non-iterative inclusion of triple excitations calculations have been used to examine the structur