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Proceedings Paper

Quantum mechanical investigations of photoactive molecules and design of molecular machine and logical devices
Author(s): Arvydas Tamulis; Jelena Tamuliene; Mindaugas L. Balevicius; Jean-Michel Nunzi
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Paper Abstract

Quantum chemical ab initio calculations along with full geometry optimizations of Disperse Orange 3 (DO3), molecule in the ground state of the trans and cis conformations and carbazole (Cz), phenylenediamine molecules were performed applying the method of density functional theory (DFT). The obtained geometry of the ground state was used as initial one for the performed calculation with the optimization in the first excited state. The excited state has been investigated applying ab initio configuration interaction single-excitation molecular. Three variable light induced molecular machine was designed based on results of the obtained internal molecular motions during excitation of the DO3 molecule and the full geometry optimization was performed applying Hartree-Fock method for this device. The ZINDO method was applied performing the spectra calculations of the isolated photoactive molecules and the supermolecule- device. Several molecular logical machines are designed.

Paper Details

Date Published: 19 May 2000
PDF: 8 pages
Proc. SPIE 3939, Organic Photonic Materials and Devices II, (19 May 2000); doi: 10.1117/12.386382
Show Author Affiliations
Arvydas Tamulis, Institute of Theoretical Physics and Astronomy (Lithuania)
Jelena Tamuliene, Institute of Theoretical Physics and Astronomy (Lithuania)
Mindaugas L. Balevicius, Vilnius Univ. (Lithuania)
Jean-Michel Nunzi, CEA-LETI (France)


Published in SPIE Proceedings Vol. 3939:
Organic Photonic Materials and Devices II
Donal D. C. Bradley; Bernard Kippelen, Editor(s)

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