Time Dependent Wave Packet Study of the H^-+ H₂ Nonreactive Scattering

Sinan Akpinar, Seda Surucu

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DOI: 10.4236/jqis.2011.12013                

Abstract

Time dependent wave packet calculations have been performed for the H^-+ H₂nonreactive scattering, summed of elastic and inelastic probabilities, on the recent reported potential energy surface of the systems. The total probabilities for total angular momentum J up to 35 have been calculated to get the converged integral cross sections over collision energy range of 0.20 - 1.42 eV. Integral cross-sections and rate constants have been calculated from the wave packet transition probabilities for the initial states (υ = 0, j = 0) by means of J-shifting method and uniform J-shifting method for J > 0.

Keywords

Reaction Dynamics, Non-Reactive Scattering

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1]	S. C. Althorpe, “Quantum Scattering Studies of Reactions,” In: P. V. R. Schleyer, Ed., The Encyclopedia of Computational Chemistry, Wiley, Athens, 2005.
[2]	H. Tal-Ezer and R. Kosloff, “An Accurate and Efficient Scheme for Propagating the Time Dependent Schr?dinger Equation,” Journal of Chemical Physics, Vol. 81, No. 9, 1984, pp. 3967-3971. doi:10.1063/1.448136
[3]	T. J. Park and J. C. Light, “Unitary Quantum Time Evolution by Iterative Lanczos Reduction,” Journal of Chemical Physics, Vol. 85, No. 10, 1986, p. 5870 doi:10.1063/1.451548
[4]	J. Broeckhove and L. Lathouwers (Eds.), “Time-Dependent Quantum Molecular Dynamics,” New York, Plenum, 1992.
[5]	R. E. Wyatt and J. Z. H. Zhang (Eds.), “Dynamics of Molecules and Chemical Reactions,” Dekker, New York, 1996.
[6]	N. Balakrishnan, C. Kalyana-raman and N. Sathyamurthy, “Time-Dependent Quantum Me-chanical Approach to Reactive Scattering and Related Processes,” Physical Report, Vol. 280, No. 2, 1997, pp. 79-144. doi:10.1016/S0370-1573(96)00025-7
[7]	S. C. Althorpe and D. C. Clary, “Quantum Scattering Calculations on Chemical Reactions,” Annual Review of Physical Chemistry, Vol. 54, 2003, pp. 493-529. doi:10.1146/annurev.physchem.54.011002.103750
[8]	S. K. Gray and G. G. Balint-Kurti, “Quantum Dynamics with Real Wave Packets, including Application to Three- Dimensional (J = 0) D+H2→HD+H Reactive Scattering,” Journal of Chemical Physics, Vol. 108, No. 3, 1998, p. 950 doi:10.1063/1.475495
[9]	P. Defazio and C. Petrongolo, J. Theor. Comp. Chem, Vol. 2, 2003, p. 547. doi:10.1142/S0219633603000732
[10]	L. Yao, L. P. Ju, T. S. Chu and K. L. Han, “Time-Dependent Wave-Packet Quantum Scattering Study of the Reactions D?+H2→H?+HD and H?+D2→D?+HD,” Physical Review A, Vol. 74, No. 6, 2006, p. 062715. doi:10.1103/PhysRevA.74.062715
[11]	S. Mahapatra, N. Sathyamurthy, S. Kumar and F. A. Gi- anturco, “Transition State Resonances in Collinear (H?, H2) Collisions,” Chemical Physics Letters, Vol. 241, No. 3, 1995, p. 223. doi:10.1016/0009-2614(95)00633-F
[12]	A.N. Panda, K. Giri and N. J. Sathyamurthy, “Three Dimensional Quantum Dy-namics of (H?, H2) and Its Isotopic Variants,” The Journal of Physical Chemistry A, Vol. 109, No. 10, 2005, pp. 2057-2061. doi:10.1021/jp044953l
[13]	A.N. Panda and N. Sathyamurthy, “Time-Dependent Quantum Mechanical Wave Packet Study of the He+H2+(v,j)→HeH++H reaction,” Journal of Chemical Physics, Vol. 122, No. 5, 2005, p. 054304. doi:10.1063/1.1839866
[14]	C. Morari and R. Jaquet, “Time-Dependent Reactive Scattering for the System H?+D2?HD+D? and Comparison with H + H2? H2+ H,” The Journal of Physical Chemistry A, Vol. 109, 2005, p. 3396. doi:10.1021/jp0462963
[15]	H. H. Michels and J. F. Paulson, In: D. G. Truhlar, Ed., Potential Energy Surface and Dynamics Calculations, Plenum Press, New York, 1981.
[16]	M. S. Huq, L. D. Doverspike and R. L. Champion, “Electron Detachment for Collisions of H? and D? with Hydrogen Molecules,” Physi-cal Review A, Vol. 27, No. 6, 1982, pp. 2831-2839. doi:10.1103/PhysRevA.27.2831
[17]	H. Müller, M. Zimmer and F. Linder, Journal of Physical B, Vol. 29, 1996, p. 4165.
[18]	E. Haufler, S. Schlemmer and D. Gerlich, “Absolute Integral and Differential Cross Sections for the Reactive Scattering of H?+D2 and D?+H2,” The Journal of Physical Chemistry A, Vol. 101, No. 36, 1997, pp. 6441-6447. doi:10.1021/jp9707246
[19]	J. Starck and W. Meyer, Journal of Chemical Physics, Vol. 83, 1993, p. 176.
[20]	F.A. Gian-turco and S. Kumar, “Selective Efficiency of Vibrational Exci-tations in Ion–Molecule Collisions: A Comparison of Behavior for H+–H2 and H?–H2,” Journal of Chemical Physics, Vol. 103, No. 8, 1995, p. 2940. doi:10.1063/1.470481
[21]	A.N. Panda and N. Sathyamurthy, “Dynamics of (H?, H2) Collisions: A Time-Dependent Quantum Mechanical Investigation on a New Ab Initio Potential Energy Surface,” Journal of Chemical Physics, Vol. 121, No. 19, 2004, p. 9343. doi:10.1063/1.1797711
[22]	T. S. Chu, R. F. Lu, K. L. Han, X. N. Tang, H. F. Xu and C. Y. Ng, “A Time-Dependent Wave-Packet Quantum Scattering Study of the Reaction H2+(v = 0–2,4,6; j = 1)+He→HeH++H,” Journal of Chemical Physics, Vol. 122, No. 24, 2005, p. 4322. doi:10.1063/1.1948380
[23]	K. Giri and N. Sathyamurthy, “Rotational Excitation in (H?, H2) Collisions: A Quantum Mechanical Study,” Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 39, No. 20, 2006, p.4123. doi:10.1088/0953-4075/39/20/010
[24]	W. Li, M. Wang, C. Yang, X. Ma, D. Wang and W. Liu, “Quasi-Classical Trajec-tory Study of the Cross Sections of the Reactions of D?+H2→H?+HD and H?+D2→D?+HD,” Chemical Physics Letters, Vol. 445, No. 4-6, September 2007, pp. 125-128. doi:10.1016/j.cplett.2007.08.013
[25]	J. M. Bowman, “Reduced Dimensionality Theory of Quantum Reactive Scatter-ing,” The Journal of Physical Chemistry, Vol. 95, No. 13, 1991, pp. 4960-4968 doi:10.1021/j100166a014
[26]	D. H. Zhang and J. Z. H. Zhang, “Uniform J-Shifting Approach for Calculating Reaction Rate Constant,” Journal of Chemical Physics, Vol. 110, No. 16, 1999, p. 7622. doi:10.1063/1.478802
[27]	F. G?gtas, G. G. Balint-Kurti and A. R. Offer, Journal of Chemical Physics, Vol. 104, 1996, p. 7927.
[28]	G. G. Balint-Kurti, R. N. Dixon and C. C. Marston, Faraday Trans. Chem. Soc. , Vol. 86, 1990, p. 1741.
[29]	A. Vibok and G. G. Balint-Kurti, “Parametrization of Complex Absorbing Potentials for Time-Dependent Quantum Dynamics,” The Journal of Physical Chemistry, Vol. 96, No. 22, 1992, pp. 8712-8719 doi:10.1021/j100201a012
[30]	S. Y. Lin and H. Guo, “Quantum Wave Packet Studies of the C(1D)+H2→CH+H Reaction?” Integral Cross Section and Rate Constant, Vol. 108, No. 12, 2004, pp. 2141- 2148. doi:10.1021/jp031184h