I would like to know if someone have experience with localization of molecular orbitals in solid-state materials (using cluster models). For some materials, I'm getting some trouble in the localization procedure.
Dear Renaldo Tenorio Moura,
What kind of trouble that you are facing? I don't have much experience on particular topic, but I did some ground state and emitting state investigations on organic dyes and semiconductors using density functional theory.
Klaus Doll, Martin Jansen, Ab Initio Energy Landscape of GeF2: A System Featuring Lone Pair Structure Candidates, Angewandte Chemie International Edition, 2011, 50, 20
Caroline Mellot-Draznieks, Role of computer simulations in structure prediction and structure determination: from molecular compounds to hybrid frameworks, Journal of Materials Chemistry, 2007, 17, 41, 4348
Hi Dr.. Saifful Muzakir and Dr. Ralph Huebner
Thank you for your answers! I was wondering to calculate a set of localized molecular orbitals (LMO) for sodid-state materials like NaCl, Li, etc. This orbitals can be obtained by a SCF to calculate the canonical molecular orbitals followed by a unitary transformation to produce the localized orbitals. In this way, some LMOs can be associated as core, bond or lone-pair LMO. My problem is that I'm not getting the lone pairs and bond LMOs. I'm getting trouble with the localization of these orbitals. I'll see the references showed above!
You can also look at publications of Denis Usvyat and collaborators from Regensburg.
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