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Electrostatic model calculations on multiple adsorption at NaCl surfaces
Author(s) -
Jug Karl,
Schmidt André M.,
Gerwens Heiko
Publication year - 1997
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/(sici)1097-461x(1997)63:3<685::aid-qua10>3.0.co;2-4
Subject(s) - physisorption , adsorption , chemistry , multipole expansion , ab initio , molecule , cluster (spacecraft) , ab initio quantum chemistry methods , ionic bonding , computational chemistry , chemical physics , electrostatics , ion , physics , quantum mechanics , organic chemistry , computer science , programming language
A previously proposed electrostatic model for physisorption at ionic solids is extended to multiple adsorption of small molecules. A new algorithm is developed to avoid interpenetration of the interacting systems. The geometry optimization procedure is described. Ab initio calculations are used for the application of the method to the adsorption of CO and CO 2 at NaCl(100) surfaces simulated by Na 25 Cl 25 clusters. The orientation of the adsorbate molecules in dependence on the cumulative atomic multipole moments (CAMMs) of the cluster atoms is discussed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 685–693, 1997