Stereodynamics Study of Li+HF(v=0-3, j=0-40)→LiF+H Reaction at Low Energies

Abstract

Abstract: With potential energy surface constructed in 2003, we study stereodynamics of reaction Li+HF→LiF+H using quasiclassical trajectory (QCT) method. Polarization dependent differential cross sections (PDDCSs) and P(θ_r,φ_r) distributions describing k-k'-j' correlation related to collision energies. Vibrational states and rotational states are discussed at 1.15 kcal·mol^-1-5.0 kcal·mol^-1. Furthermore, cross sections are compared with that of other calculations and experiments. It indicates that vibrational and rotational excitations have stronger impacts on PDDCSs and P(θ_r,φ_r) than collision energy. Backscattering polarization of product rotational angular momentum is positive correlated with collision energy. Cross sections agree well with results of other theories and experiments in the range of calculation collision energies.

Key words: polarization dependent differential cross sections (PDDCSs), vector correlation, quasi-classical trajectory method, stereodynamics

CLC Number:

O561.1

LI Hongzheng, LIU Xinguo, WANG Yanjie, LI Qi. Stereodynamics Study of Li+HF(v=0-3, j=0-40)→LiF+H Reaction at Low Energies[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(1): 83-90.

References

[1] WECKA P F, BALAKRISHNAN N. Heavy atom tunneling in chemical reactions: Study of H+LiF collisions[J]. J Chem Phys, 2005,122(23): 234310(1-7).
[2] HUDSON A J, OH H B, POLANYI J C, PIECUCH P. Dynamics of harpooning studied by transition state spectroscopy. II. Li+FH[J]. J Chem Phys, 2000, 113(22): 9897-9900.
[3] HÖBEL O, PALADINI A, RUSSO A, et al. Effect of translational energy on the reaction Li+HF(v=0)→LiF+H[J]. Phys Chem Chem Phys, 2004, 6(9): 2198-2204.
[4] SUAREZ C, AGUADO A, TABLERO C, et al. Application of second-order density functional methods to the calculation of the LiFH potential energy surface[J]. Int J Quantum Chem, 1994, 52(4): 935-945.
[5] BAERr M, LAST I, LOESCH H J. Three-dimensional quantum mechanical study of the Li+HF → LiF+H process: Calculation of integral and differential cross sections[J]. J Chem Phys, 1994, 101(11): 9648-9662.
[6] AOIZ F J, MARTINEZ M T, RABANOS V S. Quasi-classical treatment of the stereodynamics of chemical reactions: k-r-k' vector correlation for the Li+HF(v=1, j=1) →LiF+H reaction[J]. J Chem Phys, 2001, 114(20): 8880-8896.
[7] CHENG J, YUE X F. Quasiclassical trajectory study of stereodynamics for the reactions Li+HF/DF/TF[J]. J Theor Comput Chem, 2013, 12(03): 1350008-1350018.
[8] BECKER C H, CASAVECCHIA P, TIEDEMANN P W, et al. Study of the reaction dynamics of Li+HF, HCl by the crossed molecular beams method[J]. J Chem Phys, 1980, 73(6): 2833-2850.
[9] LOESCH H J, STIENKEMEIER F. Steric effects in the state specific reaction Li+HF (v=1, j=1, m=0)→LiF+H[J]. J Chem Phys, 1993, 98(12): 9570-9584.
[10] HÖBEL O, MENÉNDEZ M, LOESCH H. The translational energy dependence of the integral reaction cross section for Li+HF (v=0) →LiF+H[J]. Phys Chem Chem Phys, 2001, 3(17): 3633-3637.
[11] AGUADO A, SUFIREZ C, PANIAGUA M. Potential-energy surfaces for the Li+HF reaction: MRDCI study of the ground and lower excited-states for doublet LiFH[J]. Chem Phys, 1995, 201(1): 107-120.
[12] AGUADO A, PANIAGUA M. Potential energy surface and wave packet calculations on the Li+HF→LiF+H reaction[J]. J Chem Phys, 1997, 106(3): 1013-1025.
[13] AGUADO A, PANIAGUA M. Transition state spectroscopy of the excited electronic states of Li-HF[J]. J Chem Phys, 2003, 119(19): 10088-10104.
[14] YUAN M H, ZHAO G J. Quasi-classical trajectory stereodynamics study of the Li+HF(v=0, j=0) →LiF+H reaction[J]. Int J Quantum Chem, 2010, 110(10): 1842-1847.
[15] TAN R S, LIU X G, HU M. Stereodynamics study of Li+HF (v=0-3, j=0) →LiF+H reaction[J]. Acta Phys Sin, 2013, 62(7): 073105(1-9).
[16] WANG M L, HAN K L, HE G Z. Product rotational polarization in the photoinitiated bimolecular reaction A+BC→AB+C on attractive, mixed and repulsive surfaces[J]. J Chem Phys, 1998, 109(13): 5446-5454.
[17] ROLF B, HANSJÜRGEN L, MARCEL M, FRANK S. The excitation function for Li+HF→LiF+H at collision energies below 80 meV[J]. J Chem Phys, 2011, 135(20): 204306(1-8).