Please wait a minute...
Chin. Phys. B, 2013, Vol. 22(7): 073301    DOI: 10.1088/1674-1056/22/7/073301
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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)  
  31.15.E-  
  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:  zpwang03247@163.com

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

[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)
[1] Relative phase-dependent two-electron emission dynamics with two-color circularly polarized laser fields
Tong-Tong Xu(徐彤彤), Lian-Lian Zhang(张莲莲), Zhao Jin(金钊), Wei-Jiang Gong(公卫江). Chin. Phys. B, 2020, 29(9): 093202.
[2] Resonance-enhanced two-photon ionization of hydrogen atom in intense laser field investigated by Bohmian-mechanics
Yang Song(宋阳), Shu Han(韩姝), Yu-Jun Yang(杨玉军), Fu-Ming Guo(郭福明), Su-Yu Li(李苏宇). Chin. Phys. B, 2020, 29(9): 093204.
[3] Multiphoton quantum dynamics of many-electron atomic and molecular systems in intense laser fields
Peng-Cheng Li(李鹏程), Shih-I Chu. Chin. Phys. B, 2020, 29(8): 083202.
[4] Laser-assisted XUV double ionization of helium atoms: Intensity dependence of joint angular distributions
Fengzheng Zhu(朱风筝), Genliang Li(黎根亮), Aihua Liu(刘爱华). Chin. Phys. B, 2020, 29(7): 073202.
[5] Controlling electron collision by counterrotating circular two-color laser fields
Baoqin Li(李宝琴), Xianghe Ren(任向河), Jingtao Zhang(张敬涛). Chin. Phys. B, 2020, 29(4): 043202.
[6] Filling gap of combination of gauge and analytical method in KFR-like theory
Jian Li(李健), Feng-Cai Ma(马凤才). Chin. Phys. B, 2020, 29(4): 043205.
[7] Comparative study on atomic ionization in bicircular laser fields by length and velocity gauges S-matrix theory
Hong Xia(夏宏), Xin-Yan Jia(贾欣燕), Xiao-Lei Hao(郝小雷), Li Guo(郭丽), Dai-He Fan(樊代和), Gen-Bai Chu(储根柏), Jing Chen(陈京). Chin. Phys. B, 2020, 29(2): 023204.
[8] Numerical simulations of strong-field processes in momentum space
Yan Xu(徐彦), Xue-Bin Bian(卞学滨). Chin. Phys. B, 2020, 29(2): 023202.
[9] Double differential cross sections for ionization of H by 75 keV proton impact: Assessing the role of correlated wave functions
Jungang Fan(范军刚), Xiangyang Miao(苗向阳), and Xiangfu Jia(贾祥福). Chin. Phys. B, 2020, 29(12): 120301.
[10] Imprint of transient electron localization in H2+ using circularly-polarized laser pulse
Jianghua Luo(罗江华), Jun Li(李军), and Huafeng Zhang(张华峰). Chin. Phys. B, 2020, 29(12): 123201.
[11] Ionization of two-electron atom (xenon) studied by Bohmian mechanics theory
Yang Song(宋阳), Shu Han(韩姝), Yu-Jun Yang(杨玉军), Fu-Ming Guo(郭福明), and Su-Yu Li(李苏宇). Chin. Phys. B, 2020, 29(11): 113201.
[12] Quantum interference of a time-dependent wave packet of atom irradiated by an ultra-short laser pulse
Wen-Min Yan(闫文敏), Ji-Gen Chen(陈基根), Jun Wang(王俊), Fu-Ming Guo(郭福明), Yu-Jun Yang(杨玉军). Chin. Phys. B, 2020, 29(1): 013202.
[13] Relative phase effect of nonsequential double ionization in Ar by two-color elliptically polarized laser field
Jia-He Chen(陈佳贺), Tong-Tong Xu(徐彤彤), Tao Han(韩涛), Yue Sun(孙悦), Qing-Yun Xu(徐清芸), Xue-Shen Liu(刘学深). Chin. Phys. B, 2020, 29(1): 013203.
[14] Bohmian trajectory perspective on strong field atomic processes
Xuan-Yang Lai(赖炫扬), Xiao-Jun Liu(柳晓军). Chin. Phys. B, 2020, 29(1): 013205.
[15] Terahertz coherent detection via two-color laser pulses of various frequency ratios
Xin-Yang Gu(顾新杨), Ke-Jia Wang(王可嘉), Zhen-Gang Yang(杨振刚), Jin-Song Liu(刘劲松). Chin. Phys. B, 2019, 28(9): 098701.
No Suggested Reading articles found!