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Periodic INDO calculations of organic adsorbates on a TiO 2 surface
Author(s) -
Persson Petter,
Stashans Arvids,
Bergström Robert,
Lunell Sten
Publication year - 1998
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(1998)70:4/5<1055::aid-qua53>3.0.co;2-0
Subject(s) - parametrization (atmospheric modeling) , ab initio , adsorption , chemistry , rutile , molecule , computational chemistry , oxide , organic molecules , surface (topology) , isonicotinic acid , quantum mechanics , physics , organic chemistry , mathematics , geometry , radiative transfer , hydrazide
A new parametrization for use in periodic semiempirical quantum‐chemical INDO calculations is proposed. Parameter sets for C and N atoms are tested on a number of C‐ and N‐containing molecules, giving reasonably good agreement with experimental data and/or ab initio results. The new parametrization is intended for studies of organic adsorbates on oxide surfaces using a periodic large unit cell (LUC) model. As an example, two possible adsorption geometries for bi‐isonicotinic acid on a TiO 2 rutile(110) surface were investigated, and structural effects involved in the adsorption are discussed. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1055–1066, 1998