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Issue No.03 - May/June (2009 vol.11)
pp: 47-53
Hong Tang , Chongqing University of Posts and Communications, P.R. China
Yusheng Dou , Nicholls State University
Mingze Bai , University of Electronic Science and Technology of China
Experimental methods and static quantum calculations can't always give the most realistic picture of the reaction dynamics that laser pulse irradiation induces. Semiclassical dynamics simulations offer an alternative.
Computer simulations, semiclassical, molecular dynamics, laser pulses
Hong Tang, Yusheng Dou, Mingze Bai, "Molecular Response to Ultrashort Laser Pulses", Computing in Science & Engineering, vol.11, no. 3, pp. 47-53, May/June 2009, doi:10.1109/MCSE.2009.55
1. A.H. Zewail, Femtochemistry: Ultrafast Dynamics of the Chemical Bond, World Scientific, 1998.
2. A. Assion et al., "Control of Chemical Reactions by Feedback-Optimized Phase-Shaped Femtosecond Laser Pulses," Science, vol. 282, no. 5390, 1998, pp. 919–922.
3. H.A. Scheraga, M. Khalili, and A. Liwo, "Protein-Folding Dynamics: Overview of Molecular Simulation Techniques," Ann. Rev. Physical Chemistry, vol. 58, May 2007, pp. 57–83.
4. P. Jungwirth and R.B. Gerber, "Quantum Molecular Dynamics of Ultrafast Processes in Large Polyatomic Systems," Chemical Rev., vol. 99, no. 66, 1999, pp. 1583–1606.
5. W.H. Hase, K. Song, and M.S. Gordon, "Direct Dynamics Simulations," Computing in Science &Eng., vol. 5, no. 4, 2003, pp. 36–44.
6. J.C. Tully, "Mixed Quantum–Classical Dynamics," Faraday Discussions, vol. 110, 1998, pp. 407–419.
7. J.C. Tully, "Nonadiabatic Dynamics," Modern Methods for Multi-Dimensional Dynamics Computations in Chemistry, D. Thompson ed., World Scientific, 1998, pp. 34–72.
8. J.C. Tully, "Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2," J. Chemical Physics, vol. 55, no. 2, 1971, pp. 562–572.
9. J.C. Tully,, "Mixed Quantum-Classical Dynamics: Mean-Field and Surface Hopping" Proc. Int'l School of Physics, B.J. Berne, G. Ciccotti, and D.F. Coker eds., World Scientific, 1998.
10. Y. Dou, B.R. Torralva, and R.E Allen, "Semiclassical Electron-Radiation-Ion Dynamics (SERID) and Cis-Trans Photoisomerization of Butadiene," J. Modern Optics, vol. 50, nos. 15–17, 2003, pp. 2615–2643.
11. Y. Dou, B.R. Torralva, and R.E Allen, "Interplay of Electronic and Nuclear Degrees of Freedom in a Femtosecond-Scale Photochemical Reaction," Chemical Physics Letters, vol. 392, nos. 4–6, 2004, pp. 352–357.
12. D.V. Shalashilin and M.S. Child, "The Phase Space CCS Approach to Quantum and Semiclassical Molecular Dynamics for High-dimensional Systems," J. Chemical Physics, vol. 304, nos. 1–2, 2004, pp. 103–120.
13. M. Ben-Nun and T.J. Martinez, "Ab Initio Quantum Molecular Dynamics," Advances in Chemical Physics, vol. 121, 2002, pp. 439–512.
14. D. Porezag et al., "Construction of Tight-Binding-Like Potentials on the Basis of Density-Functional Theory: Application to Carbon," Physical Rev. B, vol. 51, no. 19, 1995, pp. 12947–12957.
15. R.E. Allen, T. Dumitrica, and B.R. Torralva, "Electronic and Structural Response of Materials to Fast Intense Laser Pulses," Ultrafast Physical Processes in Semiconductors, K.T. Tsen ed., Academic Press, 2001, Chapter 7.
16. S.C. O'Brien et al., , "Photophysics of Buckminsterfullerene and other Carbon Cluster Ions," J. Chemical Physics, vol. 88, no. 1, 1988, pp. 220–230.
17. H.O. Jeschke, M.E. Garcia, and J.A. Alonso, "Nonthermal Fragmentation of C60Nonthermal Fragmentation of C60," Chemical Physics Letters, vol. 352, no. 3–4, 2002, pp. 154–162.
18. C. Xu and G.E. Scuseria, "Theoretical Predictions for a Two-Dimensional Rhombohedral Phase of Solid C60," Physical Rev. Letters, vol. 72, no. 2, 1994, pp. 274–277.
19. C.E. Crespo-Hernández et al., "Ultrafast Excited-State Dynamics in Nucleic Acids," Chemical Rev., vol. 104, no. 4, 2004, pp. 1977–2019.
20. L. Serrano-Andrès, M. Merchán, and A.C. Borin, "Adenine and 2-Aminopurine: Paradigms of Modern Theoretical Photochemistry," Proc. Nat'l Academy Science, vol. 103, no. 23, 2006, pp. 8691–8696.
21. Y. Lei et al., "Detailed Dynamics of the Non-radiative Deactivation of Adenine: A Semi–classical Dynamics Study," J. Physical Chemistry A, vol. 112, no. 37, 2008, pp. 8497–8504.
22. A.N. Shipway and I. Willner, "Electronically Transduced Molecular Mechanical and Information Functions on Surfaces," Accounts Chemical Research, vol. 34, no. 6, 2001, pp. 421–432.
23. T. Hugel et al., "Single-Molecule Optomechanical Cycle," Science, vol. 296, no. 5570, 2002, pp. 1103–1106.
24. H. Rau and E. Lueddecke, "On the Rotation-inversion Controversy on Photoisomerization of Azobenzenes. Experimental Proof of Inversion," J. Am. Chemical Soc., vol. 104, no. 6, 1982, pp. 1616–1620.
25. S. Yuan et al., "Why Does Trans-Azobenzene Have a Smaller Isomerization Yield for ππ* Excitation than for nπ* Excitation?" J. Physical Chemistry A, vol. 112, no. 51, 2008, pp. 3326–3334.
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