caa a22 4500 465818471 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900101xx s 000 0 eng 10.1007/BF01114649 doi (NATIONALLICENCE)springer-10.1007/BF01114649 An energy criterion for determining d orbital contribution to adsorbate bonding to a transition metal: CO/Fe12 [Elektronische Daten] [George Blyholder, Michael Lawless] Summary: A new criterion is presented for determining the contribution of a particular class or group of orbitals to a chemical bond. The new criterion is the diatomic energy contribution of particular orbitals to a bond. In neglect to differential overlap methods the total energy may be decomposed entirely into monoatomic and diatomic terms. The contribution of the electrons ind orbitals to the diatomic energy terms, which are responsible for holding a molecule together, have been calculated for an Fe-Fe bond of Fe12 and for the Fe-C bond of CO absorbed at an on-top site of an Fe12 cluster. This direct measure of thed electron contribution to the total energy indicates that thed orbitals are responsible for only a small contribution to the Fe-Fe binding energy and to the binding energy for absorbed CO. This occurs, despite there being larged orbital attractive diatomic energy terms, because a careful analysis indicates repulsive terms balance the attractive terms. Springer-Verlag, 1990 d Orbitals nationallicence Transition metals nationallicence Carbon monoxide nationallicence Adsorption nationallicence Blyholder George Department of Chemistry/Biochemistry, University of Arkansas, 72701, Fayetteville, AR, USA aut Lawless Michael Department of Chemistry/Biochemistry, University of Arkansas, 72701, Fayetteville, AR, USA aut Theoretica chimica acta Springer-Verlag 77/1(1990-01-01), 17-28 0040-5744 77:1<17 1990 77 214 https://doi.org/10.1007/BF01114649 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01114649 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Blyholder George Department of Chemistry/Biochemistry, University of Arkansas, 72701, Fayetteville, AR, USA aut NATIONALLICENCE 700 1- Lawless Michael Department of Chemistry/Biochemistry, University of Arkansas, 72701, Fayetteville, AR, USA aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/1(1990-01-01), 17-28 0040-5744 77:1<17 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer