Application of the sixth-order symplectic integration to the chemical stereodynamics for the reactions Li plus H(D)F (v=0, j=0) -> LiF plus H(D)

作者：Yuan Ming Hu; Zhao Guo Jun

来源：Journal of Molecular Structure (Theochem), 2009, 916(1-3): 23-27.

DOI：10.1016/j.theochem.2009.09.003

• Quasi-classical trajectory
• Sixth-order symplectic integration
• Dynamical stereochemistry

Studies on the dynamical stereochemistry of the Li HF reaction and its isotopic variants have been performed using quasi-classical trajectory (QCT) method with the sixth-order symplectic integration on the AP2-PES which is produced by Aguado et al, [A. Aguado, M. Paniagua, M. Lara, O. Roncero, J. Chem. Phys. 107 (1997) 10085]. The polarization-dependent differential cross-sections (PDDCSs) have been calculated and compared. In addition, comparisons of the distributions ROA RM and of the average rotational alignment factor < P(2)(cos 0(r))> are given for the isotopic variants.

• 出版日期2009-12-30
• 单位内蒙古大学