Quantum mechanical investigations of photoactive molecules and design of molecular machine and logical devices

Arvydas Tamulis; Jelena Tamuliene; Mindaugas L. Balevicius; Jean-Michel Nunzi

doi:10.1117/12.386382

19 May 2000 Quantum mechanical investigations of photoactive molecules and design of molecular machine and logical devices

Arvydas Tamulis, Jelena Tamuliene, Mindaugas L. Balevicius, Jean-Michel Nunzi

Author Affiliations +

Proceedings Volume 3939, Organic Photonic Materials and Devices II; (2000) https://doi.org/10.1117/12.386382
Event: Symposium on Integrated Optoelectronics, 2000, San Jose, CA, United States

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.

Citation Download Citation

Arvydas Tamulis, Jelena Tamuliene, Mindaugas L. Balevicius, and Jean-Michel Nunzi "Quantum mechanical investigations of photoactive molecules and design of molecular machine and logical devices", Proc. SPIE 3939, Organic Photonic Materials and Devices II, (19 May 2000); https://doi.org/10.1117/12.386382

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