QCT Calculations of Reactions of F+LiH→LiF+H and F+LiD→LiF+D: Product Polarization and Isotope Effects
WANG Tao1, YUE Xian-Fang2
1School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 2Department of Physics and Information Engineering, Jining University, Jining 273155
QCT Calculations of Reactions of F+LiH→LiF+H and F+LiD→LiF+D: Product Polarization and Isotope Effects
WANG Tao1, YUE Xian-Fang2
1School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024 2Department of Physics and Information Engineering, Jining University, Jining 273155
摘要Using the quasi-classical trajectory (QCT) method, the product polarization at the collision energy of 46 kcal/mol is investigated for the reactions of F+LiH (v=0, j=0)→LiF+H and F+LiD (v=0, j=0)→LiF+D on the 2A' ground state potential energy surface (PES)[J. Chem. Phys. 106(1997)1013). The distribution of P(θr), which represents the K and J' correlation, the dihedral angle distribution of K−K'-J'P(φr), the angular distribution P(θr,φr) and the four PDDCSs[(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21−/dωt)] are presented and discussed. In addition, isotope effects are investigated. The results indicate that at the collision energy of 46 kcal/mol, with isotopic mass substitution, the orientation degree of LiF perpendicular to the scattering degree becomes stronger while the polarization degree of LiF perpendicular to K keeps almost changeless. In addition, the angular distribution of LiF strongly prefers forward scattering.
Abstract：Using the quasi-classical trajectory (QCT) method, the product polarization at the collision energy of 46 kcal/mol is investigated for the reactions of F+LiH (v=0, j=0)→LiF+H and F+LiD (v=0, j=0)→LiF+D on the 2A' ground state potential energy surface (PES)[J. Chem. Phys. 106(1997)1013). The distribution of P(θr), which represents the K and J' correlation, the dihedral angle distribution of K−K'-J'P(φr), the angular distribution P(θr,φr) and the four PDDCSs[(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21−/dωt)] are presented and discussed. In addition, isotope effects are investigated. The results indicate that at the collision energy of 46 kcal/mol, with isotopic mass substitution, the orientation degree of LiF perpendicular to the scattering degree becomes stronger while the polarization degree of LiF perpendicular to K keeps almost changeless. In addition, the angular distribution of LiF strongly prefers forward scattering.
WANG Tao;YUE Xian-Fang
. QCT Calculations of Reactions of F+LiH→LiF+H and F+LiD→LiF+D: Product Polarization and Isotope Effects[J]. 中国物理快报, 2011, 28(2): 23101-023101.
WANG Tao, YUE Xian-Fang
. QCT Calculations of Reactions of F+LiH→LiF+H and F+LiD→LiF+D: Product Polarization and Isotope Effects. Chin. Phys. Lett., 2011, 28(2): 23101-023101.
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2011, Vol. 28 
