QUANTUM MECHANICAL DESIGN OF LIGHT DRIVEN MOLECULAR LOGICAL MACHINES AND ELEMENTS OF MOLECULAR QUANTUM COMPUTERS

摘要

Quantum mechanically designed hardware of molecular electronics digital and NMR quantum computers are presented in this article. The results of light induced internal molecular motions in azo-dyes molecules have been used for the design and density functional theory time-dependent (DFT-TD) calculations of light driven logically controlled (OR function) molecular machines composed from organic photoactive electron donor dithieno[3,2-b:2',3'-d]thiophene or ferrocene molecules and electron accepting and moving azo-benzene fragment. Applied DFT-TD method and our visualization program showed from which fragments electron is hopping in various excited states. Quantum mechanical investigations of hydrogen and nitrogen atom Nuclear Magnetic Resonance (NMR) values of Cu, Co, Zn, Mn and Fe biliverdin derivatives and their dimers and aza-fullerene C_(48)N_(12) adducts using ab initio Hartree-Fock (HF) and DFT methods indicate that these modified derivatives should generate from one to seven and eleven, twelve, eighteen, nineteen Quantum Bits (QuBits).