Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C60 under femtosecond laser pulses

doi:10.1088/1674-1056/22/10/103103

中国物理B ›› 2013, Vol. 22 ›› Issue (10): 103103-103103.doi: 10.1088/1674-1056/22/10/103103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C₆₀ under femtosecond laser pulses

刘丹丹^{a b}, 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

收稿日期:2013-01-26 修回日期:2013-04-09 出版日期:2013-08-30 发布日期:2013-08-30
基金资助:
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).

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

Received:2013-01-26 Revised:2013-04-09 Online:2013-08-30 Published:2013-08-30
Contact: Zhang Hong E-mail:hongzhang@scu.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: time-dependent density functional theory, femtosecond laser pulse, photo-induced dynamics, chemical reaction

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.

Key words: time-dependent density functional theory, femtosecond laser pulse, photo-induced dynamics, chemical reaction

中图分类号: (Time-dependent phenomena: excitation and relaxation processes, and reaction rates)

31.70.Hq

32.80.Wr (Other multiphoton processes) 33.15.Fm (Bond strengths, dissociation energies)

刘丹丹, 张红. Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C₆₀ under femtosecond laser pulses[J]. 中国物理B, 2013, 22(10): 103103-103103.

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[J]. Chin. Phys. B, 2013, 22(10): 103103-103103.

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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

Time-dependent density functional theoretical studies on the photo-induced dynamics of an HCl molecule encapsulated in C₆₀ under femtosecond laser pulses

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