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TDDFT study of excitation of water molecules with short laser pulses |
| Wang Zhi-Ping (王志萍), Wu Ya-Min (吴亚敏), Zhang Xiu-Mei (张秀梅), Lu Chao (鲁超) |
| School of Science, Jiangnan University, Wuxi 214122, China |
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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.
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Received: 30 October 2012
Revised: 22 November 2012
Accepted manuscript online:
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PACS:
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33.20.-t
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(Molecular spectra)
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31.15.E-
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34.50.Gb
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(Electronic excitation and ionization of molecules)
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36.40.Vz
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(Optical properties of clusters)
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| 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: zpwang03247@163.com
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Cite this article:
Wang Zhi-Ping (王志萍), Wu Ya-Min (吴亚敏), Zhang Xiu-Mei (张秀梅), Lu Chao (鲁超) TDDFT study of excitation of water molecules with short laser pulses 2013 Chin. Phys. B 22 073301
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| [1] |
Ludwig R 2001 Angew. Chem. Int. Ed. 40 1808
|
| [2] |
Bukowski R, Szalewicz K, Groenenboon G C and Avoird Ad van der 2007 Science 2 1249
|
| [3] |
Kreibig U and Vollmer M 1993 Optical Properties of Metal Clusters (Berlin: Springer Series in Materials Science)
|
| [4] |
Faisal 1987 Theory of Multiphoton Processes (New York: Plenum Press)
|
| [5] |
Garbuio V, Cascella M, Reining L, Del S R and Pulci O 2006 Phys. Rev. Lett. 97 137402
|
| [6] |
Hahn P H, Schmidt W G, Seino K, Preuss M, Bechstedt F and Bernholc J 2005 Phys. Rev. Lett. 94 037404
|
| [7] |
Hermann A, Schmidt W G and Schwerdtfeger P 2008 Phys. Rev. Lett. 100 207403
|
| [8] |
Garbuio V, Cascella M and Pulci O 2009 J. Phys.: Condens. Matter 21 033101
|
| [9] |
del Puerto M L, Tiago M L, Vasiliev I and Chelikowsky J R 2005 Phys. Rev. A 72 052504
|
| [10] |
Cai Z, Tozer D J and Reimers J R 2000 J. Chem. Phys. 113 7084
|
| [11] |
Chen D Y, Zhang S and Xia Y Q 2009 Chin. Phys. B 18 3073
|
| [12] |
Sternovsky Z, Horányi M and Robertson S 2001 Phys. Rev. A 64 023203
|
| [13] |
Lammich L, Domesle C, Jordon-Thaden B, Förstel M, Arion T, Lischke T, Heber O, Klumpp S, Martins M, Guerassimova N, Treusch R, Ullrich J, Hergenhahn U, Pedersen H B and Wolf A 2010 Phys. Rev. Lett. 105 253003
|
| [14] |
Kumarappan V, Krishnamurthy M and Mathur D 2003 Phys. Rev. A 67 063207
|
| [15] |
Xiong D L, Wang M S, Yang C L, Tong X D and Ma N 2010 Chin. Phys. B 19 103303
|
| [16] |
Yan B and Pan S F 2008 Chin. Phys. B 17 1501
|
| [17] |
Calvayrac F, Reinhard P G, Suraud E and Ullrich C A 2000 Phys. Rep. 337 493
|
| [18] |
Wang Z P, Dinh P M, Reinhard P G, Suraud E and Zhang F S 2011 Inter. J. Quanm. Chem. 111 480
|
| [19] |
Fennel Th, Meiwes-Broer K H, Tiggesbäumker J, Reinhard P G, Dinh P M and Suraud E 2010 Rev. Mod. Phys. 82 1793
|
| [20] |
Dreizler R M and Gross E K U 1990 Density Functional Theory: An Approach to the Quantum Many-Body Problem (Berlin: Springer)
|
| [21] |
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
|
| [22] |
Legrand C, Suraud E and Reinhard P G 2002 J. Phys. B 35 1115
|
| [23] |
Gross E K U and Kohn W 1990 Adv. Quant. Chem. 21 255
|
| [24] |
Goedecker S, Teter M and Hutter J 1996 Phys. Rev. B 54 1703
|
| [25] |
Calvayrac F, Reinhard P G and Suraud E 1997 Ann. Phys. 255 125
|
| [26] |
Ullrich C A 2000 J. Mol. Struct. 501 315
|
| [27] |
Kobayashi K 1983 J. Phys. Chem. 87 4317
|
| [28] |
Kerr G D, Hamm R N, Williams M W, Birkhoff R D and Painter L R 1972 Phys. Rev. A 5 2523
|
| [29] |
Heller J M, Hamm R N, Birkhoff R D and Painter L R 1974 J. Chem. Phys. 60 3483
|
| [30] |
Hayashi H, Watnanbe N, Udagawa Y and Kao C C 2000 Proc. Natl. Acad. Sci. 97 6264
|
| [31] |
Ullrich C A, Reinhard P G and Suraud E 1997 J. Phys. B 30 5043
|
| [32] |
Keldysh L V 1964 Sov. Phys. JETP 20 1307
|
| [33] |
Gavrila M 1992 Atoms in Intense Laser Fields (San Diego: Academic Press)
|
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