Semiclassical: Versus quantum-mechanical vibronic approach in the analysis of the functional characteristics of molecular quantum cellular automata
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PALII, Andrew, RYBAKOV, Andrey, ALDOSHIN, Serghei, TSUKERBLAT, Boris S.. Semiclassical: Versus quantum-mechanical vibronic approach in the analysis of the functional characteristics of molecular quantum cellular automata. In: Physical Chemistry Chemical Physics, 2019, vol. 21, pp. 16751-16761. ISSN 1463-9076. DOI: https://doi.org/10.1039/c9cp02516b
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Physical Chemistry Chemical Physics
Volumul 21 / 2019 / ISSN 1463-9076 /ISSNe 1463-9084

Semiclassical: Versus quantum-mechanical vibronic approach in the analysis of the functional characteristics of molecular quantum cellular automata

DOI: https://doi.org/10.1039/c9cp02516b

Pag. 16751-16761

Palii Andrew1, Rybakov Andrey12, Aldoshin Serghei3, Tsukerblat Boris S.45
 
1 Institute of Problems of Chemical Physics, Chernogolovka, Moscow Region,
2 Moscow Institute of Physics and Technology,
3 Institute of Problems of Chemical Physics, Russian Academy of Sciences,
4 Ben-Gurion University of the Negev,
5 Ariel University
 
Disponibil în IBN: 20 aprilie 2021


Rezumat

In the context of the decisive role that vibronic interactions play in the functioning of molecular quantum cellular automata, in this article we give a comparative analysis of the two alternative vibronic approaches to the evaluation of the key functional characteristics of molecular cells. Semiclassical Born-Oppenheimer approximation and quantum mechanical evaluations of the vibronic energy pattern, electronic density distributions and cell-cell response function are performed for two-electron square-planar mixed valence molecular cells subjected to the action of a molecular driver. Special emphasis is put on the description of the cell-cell response function, which describes strong non-linearity as a prerequisite for the effective action of quantum cellular automata. Comparison of results obtained within the semiclassical and quantum-mechanical approaches has revealed a drastic difference between the shapes of the cell-cell response functions evaluated within these two approaches in the case of moderate vibronic coupling when the energy levels of the square cell interacting with a weakly polarized driver undergo large tunneling splitting in shallow adiabatic potential minima. In contrast, in the limits of strong vibronic coupling (a double-well adiabatic potential with deep minima) and weak vibronic coupling (a single well adiabatic potential) the adiabatic approximation is shown to describe the cell-cell response function with rather good accuracy.

Cuvinte-cheie
Cellular automata, cytology, Function evaluation, Quantum chemistry, Quantum theory