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Chin. Phys. B, 2013, Vol. 22(7): 073301    DOI: 10.1088/1674-1056/22/7/073301

TDDFT study of excitation of water molecules with short laser pulses

Wang Zhi-Ping, Wu Ya-Min, Zhang Xiu-Mei, Lu Chao
School of Science, Jiangnan University, Wuxi 214122, China
Abstract  We explore the excitation of water molecules subject to short and intense laser pulses in the frame of time-dependent density function theory (TDDFT) at the level of the time-dependent local-density approximation (TDLDA), applied to valence electrons, coupled non-adiabatically to molecular dynamics (MD) of ions. We first study the optical absorption spectra of the water molecule as an observable in the “linear” domain and results are in good agreement with experiments. We then explore the influence of the laser frequency on the excitation. It is found that when the laser frequency is off-resonant or highly above the resonant region, the excitations are weak whereas for the resonant frequency case, the ionization is enhanced and and bond lengths are enlarged. Furthermore, a direct coupling of ions with the laser pulse with the off-resonant frequency is found when investigating the OH bond lengths. We finally study the effect of laser intensity on the excitation of H2O and it is found that ionization increases when the laser intensity varies from low to high and we observe stable vibrations to Coulomb fragmentation when the ionization is up to typically two more charge unit.
Keywords:  time-dependent local-density approximation      ionization      optical absorption spectra     
Received:  30 October 2012      Published:  01 June 2013
PACS:  33.20.-t (Molecular spectra)  
  34.50.Gb (Electronic excitation and ionization of molecules)  
  36.40.Vz (Optical properties of clusters)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61178032), the Fundamental Research Funds for the Central Universities of China (Grant No. 11A21), and the "Eleven Five" Planning Issues for Higher Education of Jiangsu Province, China (Grant No. JS053).
Corresponding Authors:  Wang Zhi-Ping     E-mail:

Cite this article: 

Wang Zhi-Ping, Wu Ya-Min, Zhang Xiu-Mei, Lu Chao TDDFT study of excitation of water molecules with short laser pulses 2013 Chin. Phys. B 22 073301

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