Abstract
Upon the Liu, Siegbahn, Truhlar, Horowitz (LSTH) potential energy surface, the reaction probabilities of the three-dimensional (3-D) state-to-state H + H2 (v, j) →H 2(v′, j′) + H reaction are calculated with the linear combination of arrangement channels-scattering wavefunction (LCAC-SW) method. In the calculation, the vibration function of H2 and the radial propagating wave functions are expanded by the real Gauss functions. The calculated threshold energy and the resonating structure are consistent with the results of the accurate quantum scattering calculations, which shows the accuration, simplicity and practicability of the LCAC-SW method.
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References
Miller, W. H., Coupled equations and the minimum principle for collisions of an atom and a diatomic molecule, including rearrangements,J. Chem. Phys., 1969, 50(1): 407.
Miller, W. H., Bernadette, M. D. D., Jansen, op de Haar, A new basis set method for quantum scattering calculations,j. Chem. Phys., 1987, 86(11): 6217.
Schatz, G. C., Kuppermann, A., Role of direct and resonant (compound state) processes and of their interferences in the quantum dynamics of the collinear H+H2 exchange reaction,J. Chem. Phys., 1973, 59(2): 964.
Schatz, G. C., Kuppermann, A., Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems (II)—Accurate cross sections for H+H2,J. Chem. Phys., 1976, 65(11): 4668.
Manolopoulos, D. E., Wyatt, R. E., Calculations relating to the experimental observation of resonances in the H+H2 reaction.Chem. Phys. Lett., 1989, 159(2): 123.
Deng, C. H., Feng, D. C., Cai, Z. T., Linear combination of arrangement channels-scattering wave method in reactive scattering theory,Science in China (in Chinese), Ser. B, 1994, 24(5): 463.
Cai, Z. T., Mu, Y. G., The quantum scattering calculation of the reaction probabilities for the collinear H+H2→H2+H reaction with LCAC-SW method,Chinese Sci. Bul., 1996, 40(18): 1673.
Lu, W. C., Deng, C. H., Numerical calculations for the reaction probabilities of the collinear H+H2(0) reaction with LCAC-SW method,Chinese J. Chem. Phys. (in Chinese), 1996, 9(6): 498.
Thuhlar, D. G., Horowitz, C. J., Functional representation of Liu and Siegbahn’s accurateab initio potential energy calculations for H+H2,J. Chem. Phys., 1978, 68(5): 2466.
Kuppermann, A., Hipes, P. G., Three-dimensional quantum mechanical reactive scattering using symmetrized hyperspherical coordinates,J. Chem. Phys., 1986, 84(10): 5962.
Porter, R. N., Karplus, M., Potential energy surface for H3,J. Chem. Phys., 1964, 40(4): 1105.
John, Z. H., Miller, W. H., Quantum reactive scattering via the S-matrix version of the Kohn variation principle: Differential and integral cross sections for D+H2→HD+H,J. Chem. Phys., 1989, 91(3): 1526.
Kliner, D. A. V., Zare, R. N., D+H2(v = 1,J = 1): Rovibronic state to rovibronic state reaction dynamics,J. Chem. Phys., 1990, 92(3): 2107.
Davis, M. J., Heller, E. J., Semiclassical Gaussian basis set method for molecular vibrations,J. Chem. Phys, 1979, 71 (8): 3383.
Cai, Z. T., Zhao, X., Deng, C. H., Study on the oscillatory behaviour of the reaction probability for the I+HÍ(v)→IH (v’)+Í system by using quantum scattering theory,Acta Chimica Sinica (in Chinese), 1995, 53(11): 1054.
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Project supported by the National Natural Science Fondation of China and the Doctoral Foundation of the State Education Commission of China.
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Lü, W., Cai, Z. & Deng, C. Quantum scattering LCAC-SW theory studies on reaction probabilities of three-dimensional H + H2 (v, j) → H2 (v′, j′) + H reaction. Sc. China Ser. B-Chem. 41, 309–313 (1998). https://doi.org/10.1007/BF02879712
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DOI: https://doi.org/10.1007/BF02879712