ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Potential energy curves for the lowest singlet and triplet states of Me + C2H4, Me+ + C2H4, MeO, MeO + C2H4, and (MeO + C2H4)+ systems for Me = Be, Mg, and Zn have been determined employing PP-MRD-CI or an all electron MRD-CI procedure. A binding interaction in the ground state has been found for oxides, all cation systems, and the BeO + C2H4 system. In the cases of MgO + C2H4 and ZnO + C2H4, only low lying excited states exhibit attractive interactions. Among three oxides considered, BeO is less pronounced biradically than MgO and ZnO. In order to obtain a binding interaction between an oxide and the olefin in the ground state, the p orbital of the metal must be sufficiently involved in binding.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290544
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