Acta Phys. -Chim. Sin. ›› 1988, Vol. 4 ›› Issue (03): 296-300.doi: 10.3866/PKU.WHXB19880314

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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
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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.