Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal
| Autor: | Mauro Ferrero, Michel Rérat, Roberto Dovesi |
|---|---|
| Přispěvatelé: | Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2006 |
| Předmět: |
Materials science
010304 chemical physics business.industry General Engineering 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences Computer Science Applications [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Computational Mathematics symbols.namesake Optics Finite field Polarizability Electric field 0103 physical sciences symbols Perpendicular Molecule Hamiltonian (quantum mechanics) business Basis set Curse of dimensionality |
| Zdroj: | Journal of Computational Methods in Sciences and Engineering Journal of Computational Methods in Sciences and Engineering, IOS Press, 2006, 6 (1-4), pp.233-242 Scopus-Elsevier |
| ISSN: | 1875-8983 1472-7978 |
| DOI: | 10.3233/jcm-2006-61-419 |
| Popis: | cited By 3; International audience; A finite field (FF) perturbation method, implemented in the CRYSTAL program, is used to investigate the evolution of the response to an applied electric field of systems of increasing size and dimensionality. LiF molecules, chains, slabs and bulk have been considered as model systems. (LiF)M molecules of increasing length are compared with the periodic infinite linear chain data; systems containing an increasing number of parallel linear chains are compared with the single layer slab, and slabs of increasing thickness are compared with bulk results. The same hamiltonian (Hartree-Fock), Li-F distance and basis set have been used for all systems. Sharp variations are observed in the response properties along the series (from the molecule to the 3D crystal), that are not the same for the parallel and perpendicular components of the tensors. In particular the (hyper)polarizability tensor components can vary by as much as a factor 8. © 2006 IOS Press and the authors. |
| Databáze: | OpenAIRE |
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