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The pseudopotential‐CI study of the interaction between ethylene and metal atoms, metal Oxides, and their cations (Me = Be, Mg, and Zn)
Author(s) -
Witko Malgorzata,
BonačIćKoutecký Vlasta
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290544
Subject(s) - pseudopotential , metal , binding energy , excited state , chemistry , singlet state , ground state , ethylene , ethylene oxide , oxide , olefin fiber , inorganic chemistry , crystallography , atomic physics , physics , organic chemistry , catalysis , polymer , copolymer
Potential energy curves for the lowest singlet and triplet states of Me + C 2 H 4 , Me + + C 2 H 4 , MeO, MeO + C 2 H 4 , and (MeO + C 2 H 4 ) + 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 + C 2 H 4 system. In the cases of MgO + C 2 H 4 and ZnO + C 2 H 4 , 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.