Literature DB >> 31872096

Quantum-classical mechanics as an alternative to quantum mechanics in molecular and chemical physics.

Vladimir V Egorov1.   

Abstract

In quantum mechanics, the theory of quantum transitions is grounded on the convergence of a series of time-dependent perturbation theory. In nuclear and atomic physics, this series converges because the dynamics of quantum transitions (quantum jumps) are absent by definition. In molecular and chemical physics, on the contrary, the dynamics of "quantum" transitions, being determined by the joint motion of a light electron (or electrons) and very heavy nuclei, are present by definition, and the series of time-dependent perturbation theory becomes singular. An exception is the dynamic problem for stationary states in the Born-Oppenheimer adiabatic approximation, when the electronic subsystem turns out to be "off" from the general dynamic process and therefore is not dynamically full-fledged: it only forms an electric potential in which the nuclei oscillate. Removing the aforementioned singularity can be accomplished in two ways. The first method was consisted of introducing an additional postulate in the form of the Franck-Condon principle into molecular quantum mechanics, in which the adiabatic approximation is used. The second method was proposed by the author and consisted of damping the singular dynamics of the joint motion of an electron and nuclei in the intermediate (transient) state of molecular "quantum" transitions by introducing chaos. This chaos arises only during molecular quantum transitions and is called dozy chaos. Formally, the damping is carried out by replacing an infinitely small imaginary addition in the spectral representation of the complete Green's function of the system with its finite quantity. The damping chaos (dozy chaos) leads to the continuity of the energy spectrum in the molecular transient state, which is a sign of classical mechanics. Meanwhile, the initial and final states of the molecule obey quantum mechanics in the adiabatic approximation. Molecular quantum mechanics, which takes into account the chaotic dynamics of the transient state of molecular "quantum" transitions, can be called quantum-classical (dozy-chaos) mechanics. The efficacy of the damping for the aforementioned singularity was previously shown by dozy-chaos mechanics of elementary electron transfers in condensed matter, which is the simplest case of dozy-chaos mechanics, and its applications to a whole number of problems, especially to the optical spectra in polymethine dyes and their aggregates. This paper provides a regular exposition of this dozy-chaos (quantum-classical) mechanics of the elementary electron transfers. The main results of its applications presented in the introduction are also described.
© 2019 The Author(s).

Entities:  

Keywords:  Applications; Condensed matter; Dozy chaos; Electron transfer; Molecular physics; Molecular quantum transitions; Optics; Quantum mechanics; Quantum-classical mechanics; Singularity; Theoretical physics

Year:  2019        PMID: 31872096      PMCID: PMC6909101          DOI: 10.1016/j.heliyon.2019.e02579

Source DB:  PubMed          Journal:  Heliyon        ISSN: 2405-8440


  10 in total

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Authors:  H Fujisaki; K Takatsuka
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2001-05-29

2.  Quantum chaos induced by nonadiabatic coupling in wave-packet dynamics.

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Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2002-09-24

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Authors:  Hiroshi Fujisaki
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2004-03-31

4.  Color and constitution: one hundred years of research.

Authors:  S Dähne
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5.  Semiclassical quantization of nonadiabatic systems with hopping periodic orbits.

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Journal:  J Chem Phys       Date:  2015-02-21       Impact factor: 3.488

6.  Pseudo-Jahn-teller effect--a two-state paradigm in formation, deformation, and transformation of molecular systems and solids.

Authors:  Isaac B Bersuker
Journal:  Chem Rev       Date:  2013-01-09       Impact factor: 60.622

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Authors:  Dmitry V Makhov; William J Glover; Todd J Martinez; Dmitrii V Shalashilin
Journal:  J Chem Phys       Date:  2014-08-07       Impact factor: 3.488

8.  Influence of external extrusion on stability of hydrogen molecule and its chaotic behavior.

Authors:  M W Jarosik; R Szczȩśniak; A P Durajski; J K Kalaga; W Leoński
Journal:  Chaos       Date:  2018-01       Impact factor: 3.642

9.  Molecular Reorganization Energy as a Key Determinant of J-Band Formation in J-Aggregates of Polymethine Dyes.

Authors:  Alexander Petrenko; Matthias Stein
Journal:  J Phys Chem A       Date:  2015-06-19       Impact factor: 2.781

10.  Nature of the optical band shapes in polymethine dyes and H-aggregates: dozy chaos and excitons. Comparison with dimers, H*- and J-aggregates.

Authors:  Vladimir V Egorov
Journal:  R Soc Open Sci       Date:  2017-05-31       Impact factor: 2.963

  10 in total

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