Dong-Hui Zhang

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences (CAS), Dalian 116023, China
Tel.: (86) 411-8437 9362
Fax: (86) 411-8467 5584
Email: zhangdh@dicp.ac.cn


Research Interests:
Bimolecular reactions in gas phase, using the crossed beam in combination with the high resolution H-atom Rydberg tagging time-of-flight technique.

Main Research Directions:
Prof. Zhang’s research is aimed to develop efficient theoretical and computational methodologies to study quantum molecular dynamics in various systems. For small (3 or 4 atom) molecular systems, we pursue exact quantum mechanical scattering calculations to obtain all interesting information for chemical reactions, from the most detailed state-to-state reactive scattering cross sections to thermal rate constants. For chemical reactions involving more than four atoms, we are interested in developing reduced dimensionality models to achieve the most accurate dynamical results under current computer technology. To treat more complex molecular ystems, Prof. Zhang’s group is pursuing use of the continuous-configuration time dependent self-consistent field (CC-TDSCF) method in combination with the transition state wave packet method. We are also interested in constructing highly accurate potential energy surfaces in order to apply the accurate dynamics method we developed to some specific systems of chemical interesting.  

Editorial Boards:
J. At. Mol. Sci.
Chin J. Chem. Phys.

Selected publications:

  1. D. H. Zhang and J. Z. H. Zhang, Time-dependent treatment of vibrational predissociation within golden rule approximation, J. Chem. Phys. 95, 6449-6455 (1991).
  2. D. H. Zhang and J. Z. H. Zhang, An efficient time-dependent golden rule treatment for three-dimensional vibrational predissociation of HeI2, J. Phys. Chem. 96, 1575-1578 (1992).
  3. D. H. Zhang, J. Z. H. Zhang, and Z. Bacic, A time-dependent golden rule wave packet calculation for vibrational predissociation of D2HF, J. Chem. Phys. 97, 927-934 (1992).
  4. D. H. Zhang, J. Z. H. Zhang, and Z. Bacic, Mode-speciffic decay widths in vibrational predissociation of D2HF, Chem. Phys. Lett. 194, 313-317 (1992).
  5. D. H. Zhang, J. Z. H. Zhang, and Z. Bacic, A time-dependent calculation of vibrational predissociation of H2HF, J. Chem. Phys. 97, 3149-3156 (1992)
  6. D. H. Zhang and J. Z. H. Zhang, Vibrational predissociation of HD-HF, Chem. Phys. Lett. 199, 187-190 (1992).
  7. D. H. Zhang, O. A. Sharafeddin, and J. Z. H. Zhang, Product state distribution in time-dependent quantum wave packet calculation with an optical potential, Chem. Phys. 167, 137-148 (1992).
  8. D. H. Zhang and J. Z. H. Zhang, Quantum mechanical calculation for photodissociation of hydrogen peroxide, J. Chem. Phys. 98, 6276-6283 (1993).
  9. D. H. Zhang and J. Z. H. Zhang, Total and partial decay widths in vibrational predissociation of HF dimer, J. Chem. Phys. 98, 5978-5981 (Communication) (1993).
  10. D. H. Zhang and J. Z. H. Zhang, Accurate quantum calculation for the benchmark reaction H2 + OH -> H2O + H in five-dimensional space: Reaction probabilities for J=0, J. Chem. Phys. 99, 5615-5618 (Communication) (1993).
  11. D. H. Zhang and J. Z. H. Zhang, Photofragmentation of HF dimer: Quantum dynamics studies on ab initio potential energy surfaces, J. Chem. Phys. 99, 6624-6633 (1993).
  12. D. H. Zhang and J. Z. H. Zhang, Accurate quantum calculation for H2 + OH -> H2O +H: Reaction probabilities, cross sections and rate constants, J. Chem. Phys. 100, 2697-2706 (1994).
  13. Z. T. Cai, D. H. Zhang, and J. Z. H. Zhang, Quantum dynamical studies for photodissociation of H2O2 at 248 and 266 nm, J. Chem. Phys. 100, 5631-5638 (1994).
  14. D. H. Zhang and J. Z. H. Zhang, A full-dimensional time-dependent treatment for diatomdiatom reactions: the H2 + OH reaction, J. Chem. Phys. 101, 1146-1156 (1994).
  15. D. H. Zhang and J. Z. H. Zhang, Quantum reactive scattering with a deep well: Time dependent calculation for H + O2 reaction and bound state characterization for HO2, J. Chem. Phys. 101, 3671-3678 (1994).
  16. D. H. Zhang, Q. Wu, and J. Z. H. Zhang, A time-dependent approach to flux calculation in molecular photofragmentation: vibrational predissociation of HF-DF, J. Chem. Phys. 102, 124-132 (1995).
  17. D. H. Zhang and J. Z. H. Zhang, Accurate time-dependent quantum scattering calculation for diatom-diatom reaction with branching: HD + OH -> H + DOH, D + HOH, Chem. Phys. Lett. 232, 370-373 (1995).
  18. D. H. Zhang, Q. Wu, J. Z. H. Zhang, et al, Exact full-dimensional bound state studies for (HF)2, (DF)2, and HFDF, J. Chem. Phys. 102, 2315-2325 (1995)
  19. M. von Dirke, Zlatko Bacic, D. H. Zhang, and J. Z. H. Zhang Vibrational predissociation of HF dimer in VHF =1: inuence of initially excited intermolecular vibrations on the fragmentation dynamics, J. Chem. Phys. 102, 4382-4389 (1995).
  20. D. H. Zhang, J. Z. H. Zhang, Y. C. Zhang, D. Y Wang, and Q. G Zhang, Quantum dynamics study of the reaction HD + OH -> H + DOH, D + HOH, J. Chem. Phys. 102, 7400-7408 (1995).
  21. Q. Wu, D. H. Zhang, and J. Z. H. Zhang 6D quantum calculation of energy levels for HF stretching excited (HF)2, J. Chem. Phys. 103, 2548-2554 (1995).
  22. D. H. Zhang and J. Z. H. Zhang, Quantum calculations of reaction probabilities for HO + CO -> H + CO2 and bound states of HOCO, J. Chem. Phys. 103, 6512-6519 (1995).
  23. Y. C. Zhang, D. S Zhang, W. Li, Q. G Zhang, D. Y. Wang, D. H. Zhang, and J. Z. H. Zhang, Quantum dynamics study for D2 + OH -> reaction, J. Phys. Chem. 99, 16824-16828 (1995).
  24. T. Peng, D. H. Zhang, J. Z. H. Zhang, and R. Schinke, Reaction of O(1D) + H2-> HO + H, A three-dimensional quantum dynamics study, Chem. Phys. Lett. 248, 37-42 (1996).
  25. D. H. Zhang and J. Z. H. Zhang, Time-dependent quantum dynamics for gas-phase and gas-surface reactions, in Dynamics of molecules and chemical reactions edited by R. E. Wyatt and J. Z. H. Zhang (Marcel Dekker, New York, 1996).
  26. D. H. Zhang and J. C. Light, Potential inversion via variational generalized inverse, J. Chem. Phys. 103, 9713-9720 (1995).
  27. D. H. Zhang and J. C. Light, A six dimensional quantum study for atom-triatom reactions: The H + H2O ->H2 + OH reaction, J. Chem. Phys. 104, 4544-4553 (1996).
  28. D. H. Zhang and J. C. Light, Cumulative reaction probability via transition state wave packets, J. Chem. Phys. 104, 6184-6191 (1996).
  29. D. H. Zhang and J. C. Light, Quantum state-to-state reaction probabilities for the H + H2O -> H2 + OH reaction in six dimensions, J. Chem. Phys. 105, 1291-1294 (Communication) (1996).
  30. W. Zhu, J. Q. Dai, J. H. Z. Zhang, and D. H. Zhang, State-to-state time-dependent quantum calculation for reaction H2 + OH-> H + H2O in six dimensions, J. Chem. Phys. 105, 4881-4884 (Communication) (1996).
  31. D. H. Zhang and J. C. Light, The cumulative reaction probability for the H2 + OH reaction, J. Chem. Phys. 106, 551-563 (1997).
  32. H. Tang and D. H. Zhang, Studies on determination of degree of coupling of Fermi resonance, Chem. Phys. Lett. 265, 84-90 (1997).
  33. D. H. Zhang and J. C. Light, Mode specificity in the H + HOD reaction: a full dimensional quantum study, J. Chem. Soc., Faraday Trans., 93, 691-697 (1997).
  34. W. Zhu, J. Z. H. Zhang, Y. C. Zhang, Y. B. Zhang, L. X. Zhan, S. L. Zhang, and D. H. Zhang, Quantum dynamics study of H2 + CN-> HCN + H reaction in full dimensions, J. Chem. Phys. 189, 3509-3516 (1998).
  35. D. H. Zhang, J. C. Light, and S. Y. Lee, Quantum rate constant for the H2 + OH reaction with the centrifugal sudden approximation, J. Chem. Phys. 109, 79-86 (1998).
  36. W. Zhu, J. Z. H. Zhang, and D. H. Zhang, Full dimension quantum dynamics calculation for D2 + CN reaction, Chem. Phys. Lett. 292, 46-50 (1998).
  37. R. B. Lehoucq, S. K. Gray, D. H. Zhang, and J. C. Light, Vibrational eigenstates of four-atom molecules: A parallel strategy employing the implicitly restarted Lanczos method, Comput. Phys. Comm. 109, 15-26 (1998)
  38. J. C. Light and D. H. Zhang, The Quantum Transition State Wavepacket Method, Faraday Discuss 110, 105-118 (1998).
  39. D. H. Zhang and S. Y. Lee, Effects of reagent rotational excitation on the dynamics of H2 + OH-> H2O + H, J. Chem. Phys. 109, 2708-2716 (1998).
  40. D. H. Zhang and S. Y. Lee, Fully converged integral cross sections of diatom-diatom reactions and the accuracy of the centrifugal sudden approximation in the H2+OH reaction, J. Chem. Phys. 110, 4435-4444 (1999).
  41. D. H. Zhang and John. Z. H. Zhang, A uniform J-shifting approach for calculating reaction rate constant, J. Chem. Phys. 110, 7622-7626 (1999).
  42. D. H. Zhang, D.Y. Wang, T. Peng, and J. Z. H. Zhang, A Direct SOFA Quantum Dynamics for Chemical Reactions, Chem. Phys. Lett. 307, 453-462 (1999).
  43. D. H. Zhang, J. C. Light, and S. Y. Lee, Transition state wave packet study of hydrogen diffusion on Cu(100) surface, J. Chem. Phys. 111, 5741-5753 (1999).
  44. M. A. Collins and D. H. Zhang, Application of interpolated potential energy surfaces to quantum reactive scattering, J. Chem. Phys. 111, 9924-9931 (1999).
  45. D. H. Zhang and S. Y. Lee, E_ects of reagent rotation and the accuracy of the centrifugal sudden approximation in the H2 + CN reaction, J. Chem. Phys. 112, 203-211 (2000).
  46. D. H. Zhang and J. Z. H. Zhang, The semirigid vibrating rotor target model for atompolyatom reaction: Application to H + H2O -> H2 + OH, J. Chem. Phys. 112, 585-591(2000).
  47. J. Z. H. Zhang and D. H. Zhang, Quantum wavepacket approach to chemical reaction dynamics, Perspective on \Dynamics of the collinear H + H2 reaction. I. Probability density and flux", Theoretical Chemistry Accounts, 103, 300-305 (2000)
  48. D. H. Zhang, S. Y. Lee, and Michael Baer, Quantum mechanical integral cross sections and rate constant for the F + HD reaction, J. Chem. Phys. 112, 9802-9809 (2000).
  49. R. P. Bettens, M. A. Collins, and D. H. Zhang, Ab initio potential energy surface for the reactions between H2O + with H, J. Chem. Phys. 112, 10162-10172 (2000).
  50. T. Peng, D. H. Zhang, D. Y. Wang, Y. M. Li, and J. Z. H. Zhang, Dynasol: A visual Quantum Dynamics Package, Comp. Phys. Comm. 128, 492{495 (2000).
  51. M. L. Wang, Y. Li, J. Z. H. Zhang, and D. H. Zhang, Application of semirigid vibrating rotor target model to reaction of H + CH4 ->CH3 + H2, J. Chem. Phys. 113,1802-1806 (2000).
  52. D. H. Zhang, M. A. Collins, S. Y. Lee, First-Principles Theory for the H + H2O, D2O Reactions, Science, 290 961 (2000).
  53. M. H. Yang, D. H. Zhang, M. A. Collins, S. Y. Lee, Quantum dynamics on new potential surfaces for the H2 + OH ->H2O + H reaction, J. Chem. Phys. 114, 4759-4762 (Communication) (2001).
  54. Y. M. Li, Mi. L. Wang, J. Z. H. Zhang, and D. H. Zhang, Semirigid vibrating rotor target calculation for reaction H + HOD->H2 + OH, HD + OH, J. Chem. Phys. 114, 7013-7017 (2001).
  55. D. H. Zhang, M. H Yang, and S. Y. Lee, Branching ratio in the HD + OH reaction: A full-dimensional quantum dynamics study on a new ab initio potential energy surface, J. Chem. Phys. 114, 8733-8736 (Communication) (2001).
  56. M. H. Yang, D. H. Zhang, M. A. Collins, S. Y. Lee, Ab initio potential energy surfaces for the reactions H2 + OH -> H2O + H, J. Chem. Phys. 115, 174-178 (2001).
  57. D. H. Zhang, M. H. Yang, and S. Y. Lee, Quantum Dynamics of the D2 + OH reaction, J. Chem. Phys. 116, 2388 (2002).
  58. D. H. Zhang, M. H. Yang, M. A. Collins, and S. Y. Lee, Probing the transition state via photoelectron and photodetachment spectroscopy of H3O, Proc. Nat. Acad. Sci. USA 99, 11579-11582 (2002).
  59. D. H. Zhang, M.H. Yang, and S. -Y. Lee, Breakdown of the spectator model for the OH bonds in studying the H + H2O reaction, Phys. Rev. Lett.  89, 103201-103204 (2002).
  60. M. H. Yang, D. H. Zhang, and S. Y. Lee, A seven-dimensional quantum study of the H + CH4 reaction, J. Chem. Phys. 117, 9539-9542 (Communication) (2002) .
  61. D. H. Zhang, M. H. Yang, and S. Y. Lee, Accuracy of the centrifugal sudden approximation in the H + H2O reaction and accurate integral cross sections for the H + H2O -> H2+ OH abstraction reaction, J. Chem. Phys. 117, 10067-10072 (2002).
  62. M. Brouard, I. Burak, D. Minayev, P. O'Keee, C. Vallance, F. J. Aoiz, L. Banares, J. F. Castillo, D. H. Zhang, and M. A. Collins, The dynamics of the H + D2O->OD + HD reaction at 2.5 eV, J. Chem. Phys. 118, 1162-1174 (2002).
  63. D. H. Zhang, D. Q. Xie, M. H. Yang, and S. Y. Lee, State-to-state integral cross section for the H + H2O->H2 + OH abstraction reaction, Phys. Rev. Lett. 89, 283203-283206 (2002).
  64. M. Brouard, I. Burak, D. Minayev, P. O'Keee, C. Vallance, F. J. Aoiz, L. Banares, J. F. Castillo, D. H. Zhang, D. Q. Xie, M. H Yang, and S. Y. Lee, M. A. Collins, The cross-section for the H + H2O abstraction reaction: experiment and theory, Phys. Rev. Lett. 90, 093201-093204 (2003).
  65. L. Yao, K. L. Han, H. S. Han, D. H. Zhang, Close-coupling time-dependent quantum dynamics study of the H + HCl reaction, J. Phys. Chem. A. 107, 2781, (2003).
  66. K. L. Yeh, D. Xie, D. H. Zhang, S. Y. Lee, and R. Schinke, Time-dependent wave packet study of the O + O2(v=0,j=0) exchange reaction, J. Phys. Chem. A. 107, 7215 (2003).
  67. D. H. Zhang, M. Yang, S. Y. Lee, and M. A. Collins, First-principles quantum dynamics study of four-atom reactions, in Modern trends in chemical reaction dynamics, edited by X. Yang and K. Liu (World Scientific, Singapore, 2004)
  68. D. H. Zhang, M. Yang, and M. A. Collins, and S. Y. Lee, Reaction dynamics of polyatomic systems: from A + BCD -> AB + CD to X + YCZ3 -> XY + CZ3, in Theory of chemical reaction dynamics, edited by A. Lagana and G. Lendvay (NATO Science Series II. Mathematics, Physics and Chemistry Vol. 145, 2004)
  69. S. Y. Lee, D. H. Zhang, D. W. McCamant, P. Kukura, and R. A. Mathies, Theory of femtosecond stimulated Raman spectroscopy, J. Chem. Phys. 121, 3632 (2004).
  70. W. Lai, D. Xie, J. Yang, and D. H. Zhang, A first-principles potential energy surface and vibrational states for hydrogen on Cu(100), J. Chem. Phys. 121, 7434 (2004).
  71. D. H. Zhang and Eli Pollak, Coherent classical path description of deep tunneling, Phys. Rev. Lett. 93, 140401-140404 (2004)
  72. Y. Lu, D. H. Zhang, S. Y. Lee, A time-dependent wave packet study of the H4 fourcenter reaction, Chem. Phys. 308, 217 (2005).
  73. S. Yoon, D. McCamant, P. Kukura, R. A. Mathies, D. H. Zhang, and S. Y. Lee, dependence of line shapes in femtosecond broadband stimulated Raman spectroscopy on pumpprobe time delay, J. Chem. Phys. 122, 024505 (2005).
  74. D. H. Zhang, W. Bao, M. Yang, and S. Y. Lee, Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problems, J. Chem. Phys. 122, 091101 (2005).
  75. C. Xu, D. Xie, D. H. Zhang, S. Y. Lin, and H. Guo, A new ab initio potential energy surface of HO2(X2A00) and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 -> reactions, J. Chem. Phys. 122, 244305 (2005)
  76. C. R. Evenhuis, X. Lin, D. H. Zhang, D. Yarkony, and M. A. Collins, Interpolation of diabatic potential energy surfaces: Quantum dynamics on ab initio surfaces, J. Chem. Phys. 123, 134110 (2005).
  77. W. Lai, D. Xie, and D. H. Zhang, First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(100), Surf. Sci. 594, 83 (2005).
  78. Y. P. Lu, S. Y. Lee, and D. H. Zhang, A full dimensional time-dependent wave packet study for the H4 four-center, collision induced dissociation, and single exchange reactions: Reaction probabilities J=0, J. Chem. Phys. 124, 011101-011104 (communication) (2006).
  79. K. Yuan, Y. Cheng, X. Liu, S. Harich, X. Yang, and D. H. Zhang, Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of O(1D) + HD -> OH + D, Phys. Rev. Lett. 96, 103202 (2006).
  80. M. Qiu, Z. Ren, L. Che, D. Dai, S. A. Harich, X. Wang, X. Yang, C. Xu, D. Xie, M. Gustafsson, R. T. Skodje, Z. Sun, and D. H. Zhang, Observation of Feshbach resonance in the F + H2-> HF + H reaction, Science 311, 1440-1443 (2006).
  81. C. Xu, D. Xie, and D. H. Zhang, A global ab initio potential energy surface for F + H2-> HF + H, Chin. J. Chem. Phys. 19, 96 (2006)
  82. D. H. Zhang, State-to-state quantum reactive scattering for four-atom chemical reactions: Di_erential cross section for the H+H2O-> H2+OH abstraction reaction, J. Chem. Phys. 125, 133102 (2006).
  83. Y. Z. Zhou, D. Q. Xie, and D. H. Zhang, A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2, J. Chem. Phys. 124, 144317 (2006)
  84. L. L. Zhang, S. Y. Lee, and D. H. Zhang, A test of continuous configuration time dependent self-consistent field (CC-TDSCF) method on the H + CH4 reaction, J. Phys. Chem. A. 110, 5513 (2006).
  85. Z. Ke, W. Lai, D. Xie, and D. H. Zhang, First-Principles Potential Energy Surface and Vibrational State of H/Rh(111) at 0.25 and 1 Monolayer Coverages, J. Appl. Phys. 99, 113704 (2006).
  86. Z. F. Ren, . Che, M. H. Qiu, X. Wang, D. X. Dai, S. A. Harich, X. Y. Wang, and . M. Yang, C. X. Xu, D. Q. Xie, and D. H. Zhang, Probing Feshbach resonances in F+H2(j=1)-> HF+H: Dynamical effect of single quantum H2-rotation, J. Chem. Phys. 125, 151102 (2006).
  87. L. Wang, M. H. Yang, A. R. W. McKeller, and D. H. Zhang, Spectroscopy and potential energy surface of the H2-CO2 van der Waals complex: experimental and theoretical studies, Phys. Chem. Chem. Phys. 9, 131 (2007).
  88. M. H. Yang, S. Y. Lee, and D. H. Zhang, A seven-dimensional quantum dynamics study of the O(3P) + CH4 reaction, J. Chem. Phys. 126, 064303 (2007).
  89. L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, L. Sheng, G. Li, H. J. Werner, F. Lique, and M. H. Alexander, Breakdown of the Born-Oppenheimer Approximation in the F + o-D2 -> DF + D reaction, Science 317, 1061-1064 (2007).
  90. Z. G. Sun, Z. Q. Jin, J. Lu, D. H. Zhang, and S. Y. Lee, Wave packet theory of dynamic stimulated Raman spectra in femtosecond pump-probe spectroscopy, J. Chem. Phys. 126, 174104 (2007).
  91. B. Fu and D. H. Zhang, A time-dependent quantum dynamical study of the H + HBr reaction, J. Phys. Chem. A 111 9516-9521 (2007).
  92. Z. G. Sun, S. Y. Lee, and D. H. Zhang, Time-dependent quantum wave packet study of the F + HCl and F + DCl reaction, Chin. J. Chem. Phys. 20, 365 (2007)
  93. L. Zhang, Y. Lu, S. Y. Lee, and D. H. Zhang, A transition State Wave Packet Study of the H+CH4 Reaction, J. Chem. Phys. 127, 234313 (2007).
  94. S. Y. Lin, Z. Sun, H. Guo, D. H. Zhang, P. Honvault, D. Xie, and S. Y. Lee, Fully Coriolis-coupled qunatum studies of the H+O2(vi=0-2,ji=0,1) ->OH + O reaction on an accurate potential energy surface: Integral cross sections and rate constants, J. Phys. Chem. A 112, 602 (2008).
  95. E. Pollak, J. S. Shao, and D. H. Zhang, Effects of Initial Correlation of the Dynamics of Dissipative Systems, Phys. Rev. E 77 0211071-0211079 (2008).
  96. Z. Sun, J. Lu, D. H. Zhang, and S. Y. Lee, Quantum theory of femtosecond time-resolved stimulated Raman scattering, J. Chem. Phys. 128, 144114 (2008).
  97. X. Wang, W. Dong, M. Qiu, Z. Ren, L. Che, D. Dai, X. Wang, X. Yang, Z. Sun, B. Fu, S.-Y. Lee, X. Xu, and D. H. Zhang, HF(v'=3) forward scattering in the F+H2 reaction: Shape resonance and slow-down mechanism, Proc. Nat. Acad. Sci. USA, 105 6227-6231(2008).
  98. Z. Ren, L. Che, M. Qiu, X. Wang, W. Dong, D. Dai, X. Wang, X. Yang, Z. Sun, B. Fu, S. Y. Lee, X. Xu, and D. H. Zhang, Probing the resonance potential in the F atom reaction with hydrogen deuterde with spectroscopic accuracy, Proc. Nat. Acad. Sci. USA, 105 12662-12666 (2008).
  99. X. M. Yang and D. H. Zhang, Dynamical Resonances in the Fluorine Atom Reaction with the Hydrogen Molecule, Accounts of Chemical Research, 41 981-989 (2008).
  100. B. Fu, Xin Xu, and D. H. Zhang, A Hierarchical Construction Scheme for Accurate Potential Energy Surface Generation: An Application to the F+H2 reaction, J. Chem. Phys. 129, 011103 (2008).
  101. B. Fu, Y. Zhou, and D. H. Zhang, A State-to-state Quantum Dynamical Study of the H +HBr Reaction, J. of Theoretical and Computational Chemistry, 7 777-791 (2008).
  102. X. Wang, W. Dong, C. Xiao, L. Che, Z. Ren, D. Dai, X. Wang, P. Casavecchia, X. M. Yang, B. Jiang, D. Xie, Z. Sun, S. Y. Lee, D. H. Zhang, H. J. Werner, M. H. Alexander, The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H2, Science, 322 573-576 (2008).
  103. Z. Sun, D. H. Zhang, C. Xu, S. Zhou, D. Xie, G. Lendvay, S. Y. Lee, S. Y. Lin, and H. Guo, State-to-state Dynamics of the H+O2 Reaction, Evidence of Nonstatistical Behavior, J. Am. Chem. Soc., 130 14962-14963 (2008).
  104. Z. Sun, X. Lin, S. Y. Lee, and D. H. Zhang, A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H+O2 Reaction, J. Phys. Chem. A 113, 4145 (2009).
  105. Z. Sun, B. Fu, D. H. Zhang, and S. Y. Lee, Theoretical Investigation of the Direct Observation of Anharmonic Coupling in CDCl3 in the Time Domain with Femtosecond Stimulated Raman Scattering, J. Chem. Phys. 130, 044312 (2009).
  106. Z. Sun, S. Y. Lee, H. Guo, and D. H. Zhang, Comparison of Second-order Split Operator and Chebyshev Propagator in Wave Packet Based State-to-State Reactive Scattering Calculations, J. Chem. Phys. 130, 174102 (2009).
  107. D. H. Zhang, J. Shao, and E. Pollak, Frozen Gaussian Series Representation of the Imaginary Time Propagator Theory and Numerical Tests, J. Chem. Phys. 131, 044116 (2009).