We present results for quantum optimal control (QOC) of the coherent π electron ring currents in polycyclic aromatic hydrocarbons (PAHs). Since PAHs consist of a number of condensed benzene rings, in principle, there exist various coherent ring patterns. These include the ring current localized to a designated benzene ring, the perimeter ring current that flows along the edge of the PAH, and the middle ring current of PAHs having an odd number of benzene rings such as anthracene. In the present QOC treatment, the best target wavefunction for generation of the ring current through a designated path is determined by a Lagrange multiplier method. The target function is integrated into the ordinary QOC theory. To demonstrate the applicability of the QOC procedure, we took naphthalene and anthracene as the simplest examples of linear PAHs. The mechanisms of ring current generation were clarified by analyzing the temporal evolutions of the electronic excited states after coherent excitation by UV pulses or (UV+IR) pulses as well as those of electric fields of the optimal laser pulses. Time-dependent simulations of the perimeter ring current and middle ring current of anthracene, which are induced by analytical electric fields of UV pulsed lasers, were performed to reproduce the QOC results.
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14 December 2017
Research Article|
December 08 2017
Quantum control of coherent -electron ring currents in polycyclic aromatic hydrocarbons
Hirobumi Mineo
;
Hirobumi Mineo
a)
1
Atomic Molecular and Optical Physics Research Group, Ton Duc Thang University
, Ho Chi Minh City, Vietnam
2
Faculty of Applied Sciences, Ton Duc Thang University
, Ho Chi Minh City, Vietnam
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Yuichi Fujimura
Yuichi Fujimura
b)
3
Department of Applied Chemistry, Institute of Molecular Science and Center for Interdisciplinary Molecular Science, National Chiao-Tung University
, Hsinchu 30010, Taiwan
4
Department of Chemistry, Graduate School of Science, Tohoku University
, Sendai 980-8578, Japan
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a)
Electronic mail: mineo@tdt.edu.vn
b)
Author to whom correspondence should be addressed: fujimurayuichi@m.tohoku.ac.jp
J. Chem. Phys. 147, 224301 (2017)
Article history
Received:
September 13 2017
Accepted:
November 10 2017
Citation
Hirobumi Mineo, Yuichi Fujimura; Quantum control of coherent -electron ring currents in polycyclic aromatic hydrocarbons. J. Chem. Phys. 14 December 2017; 147 (22): 224301. https://doi.org/10.1063/1.5004504
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