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Ab initio localisation of adsorption sites in guest/host systems: application to the system thionine in zeolite NaY

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
311
Issue
6
Identifiers
DOI: 10.1016/s0009-2614(99)00878-7
Disciplines
  • Mathematics
  • Physics

Abstract

Abstract An iterative optimization procedure for the localisation of adsorption sites of a guest molecule in a host system is proposed. The strategy uses quantum-mechanical and molecular-mechanical methods in a self-consistent manner. Important features are the ab initio quality of the geometry optimization, insight into the topography of the potential energy surface, and the `on the fly' refinement of force field parameters. Exemplary results are reported for the system thionine in zeolite NaY.

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