Semiclassical quantization of nonadiabatic systems with hopping periodic orbits

Fujii, Minoru; Yamashita, Koichi

doi:10.1063/1.4907910

Cited by 4 publications

(4 citation statements)

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“…Nevertheless, exciton dissociation and charge recombination are dynamical processes in electronic excited states after photoillumination. Therefore, additional research focusing on the electronic excited states and their dynamics , including nonadiabatic effects , is required to elucidate the details of charge separation and recombination processes at macromolecular interfaces.…”

Section: Discussionmentioning

confidence: 99%

Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT

et al. 2015

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Blends of poly(3-hexylthiophene) (P3HT) and single-walled carbon nanotubes (SWNTs) have been studied as promising materials for organic photovoltaic devices because of the excellent electronic properties of SWNT and a broad interfacial area guaranteed by the helical structure of P3HT at the interface. However, the P3HT/SWNT blends show a low energy conversion efficiency, and thus, a deeper understanding of the charge separation process in the P3HT/SWNT blends is required to achieve improved efficiency. In this paper, the electronic structures of P3HT at the interface and in the bulk phase were studied to elucidate the charge separation process in the P3HT/SWNT blends. We show the existence and origin of the difference between the HOMO levels at the interface and those in the bulk phase. This explains observations in a previous experiment where long-lived charge carriers were only observed in blends containing excess P3HT. In the course of the investigation on the electronic structures, the role of the side chains on the polythiophene (PT) that form the helical structure at the interface was also investigated.

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Section: Discussionmentioning

confidence: 99%

Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT

et al. 2015

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“…[98, 99]), there is an idea of the so-called quantum chaos, which has been actively studied, mainly theoretically, for several decades now (see Refs. [103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119]). Dozy chaos differs fundamentally in physical nature from quantum chaos.…”

Section: Main Textmentioning

confidence: 99%

“…Dozy chaos differs fundamentally in physical nature from quantum chaos. The term “quantum chaos” is generally understood to comprise all problems concerning the quantum mechanical behavior of classically chaotic systems [103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119]. In other words, systems, whose underlying classical dynamics is chaotic due to nonlinear interactions [120, 121, 122, 123], exhibit signatures of the chaos in their quantum mechanics.…”

Section: Main Textmentioning

confidence: 99%

“…Summarizing, we can say that the emergence of quantum chaos, for example, in elementary chemical processes, is theoretically considered within the framework of quantum mechanics [112, 113, 114, 115, 116, 117, 118, 119], and quantum chaos becomes a classical chaos when the transition from quantum mechanics to classical mechanics occurs. (Note that in this case of elementary chemical processes with quantum chaos, no clear explanations for or comparisons with the experiment were discussed.)…”

Section: Main Textmentioning

confidence: 99%

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

Егоров

2019

Heliyon

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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.

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Dipole analyses for short-circuit current in organic photovoltaic devices of diketopyrrolopyrrole-based donor and PCBM

et al. 2016

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Semiclassical quantization of nonadiabatic systems with hopping periodic orbits

Cited by 4 publications

References 92 publications

Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT

Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT

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

Dipole analyses for short-circuit current in organic photovoltaic devices of diketopyrrolopyrrole-based donor and PCBM

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