Charge decomposition analysis of the chemisorption bond

被引：23

作者：

Hernández, MG

Beste, A

Frenking, G

Illas, F

机构：

[1] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[2] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain

[3] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(00)00160-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Charge decomposition analysis (CDA) has been applied to study the interaction of CO and NH3 on several metal surfaces. For NH3 chemisorption, CDA predicts a large donation from the NH3 lone pair to the surface and a vanishing contribution for the backdonation. However, for CO chemisorption, CDA predicts the a-donation to be larger than the pi-backdonation, contrary to other methods. CDA overestimates the extent of the sigma-donation because of its large overlap with the metal orbitals compared with the overlap of the pi orbitals. The same situation is found in Ni(CO)(4). Therefore, the CDA method should only be applied to the investigation trends. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：222 / 228

页数：7

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