物理化学学报 >> 1988, Vol. 4 >> Issue (03): 296-300.doi: 10.3866/PKU.WHXB19880314

研究论文 上一篇    下一篇

超球坐标下共线三原子反应散射的一阶Magnus数值传播法计算

孙其彦; 吴大勇; 楼南泉   

  1. 中国科学院大连化学物理研究所
  • 收稿日期:1986-09-22 修回日期:1987-07-20 发布日期:1988-06-15
  • 通讯作者: 吴大勇

REACTIVE SCATTERING CALCULATIONS OF COLLINEAR TRIATOMIC SYSTEMS IN HYPERSPHERICAL COORDINATES BY FIRST-ORDER MAGNUS NUMERICAL PROPAGATION METHOD

Sun Qiyan; Wu Dayong*; Lou Nanquan   

  1. Dalian Institute of Chemical Physics; Academia Sinica
  • Received:1986-09-22 Revised:1987-07-20 Published:1988-06-15
  • Contact: Wu Dayong

PDF

2183

赞

摘要： 使用一阶Magnus数值传播积分法计算了超球坐标描述下的共线三原子反应散射问题。应用于共线H+H_2和F+H_2体系得到了较好的结果。

Abstract: Hyperspherical coordinates are employed in describing collinear triatomic reactive scattering. Close-coupling differential equations are obtained by radial piece-wise semi-adiabatic expansion, and solved by first-order Magnus numerical propagation method with multistep exchange-set and reorthogonalization procedures. Applicating to H+H_2 and F+H_2 systems, we obtained good results which are in accordance with results of other method for the same systems.