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Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C60 under femtosecond laser pulses |
| Liu Dan-Dan (刘丹丹)a b, Zhang Hong (张红)a b c |
a Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;
c Key Laboratory of High Energy Density Physics and Technology (Ministry of Education), Sichuan University, Chengdu 610064, China |
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Abstract By using first-principles simulations based on time-dependent density functional theory, the chemical reaction of an HCl molecule encapsulated in C60 induced by femtosecond laser pulses is observed. The H atom starts to leave the Cl atom and is reflected by the C60 wall. The coherent nuclear dynamic behaviors of bond breakage and recombination of the HCl molecule occurring in both polarized parallel and perpendicular to the H–Cl bond axis are investigated. The radial oscillation is also found in the two polarization directions of the laser pulse. The relaxation time of the H–Cl bond lengths in transverse polarization is slow in comparison with that in longitudinal polarization. Those results are important for studying the dynamics of the chemical bond at an atomic level.
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Received: 26 January 2013
Revised: 09 April 2013
Accepted manuscript online:
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PACS:
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31.70.Hq
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(Time-dependent phenomena: excitation and relaxation processes, and reaction rates)
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32.80.Wr
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(Other multiphoton processes)
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33.15.Fm
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(Bond strengths, dissociation energies)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11074176 and 10976019) and the Doctoral Program of Higher Education of China (Grant No. 20100181110080). |
Corresponding Authors:
Zhang Hong
E-mail: hongzhang@scu.edu.cn
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Cite this article:
Liu Dan-Dan (刘丹丹), Zhang Hong (张红) Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C60 under femtosecond laser pulses 2013 Chin. Phys. B 22 103103
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