THE INFINITE-ORDER-SUDDEN-APPROXIMATION CALCULATIONS OF REACTIVE CROSS-SECTIONS AND PRODUCT ANGULAR-DISTRIBUTIONS FOR THE F+H2 REACTION AND ITS ISOTOPIC VARIANTS ON A MODIFIED LONDON-EYRING-POLANYI-SATO POTENTIAL-ENERGY SURFACE

The reactive cross sections and product angular distributions for the F + H2,F + D2 and F + HD reactions have been calculated using the infinite-order-sudden approximation on a modified London-Eyring-Polanyi-Sato potential energy surface which has a nonlinear saddle point. This surface was constructed previously so as to reproduce the experimentally obtained product angular distributions by the quasiclassical trajectory calculations. The calculated branching ratios of different vibrational states of products, HF(v′) and DF (v′) from above three reactions, were all in qualitative agreement with those experimentally obtained; however, the product angular distributions calculated were not better than those calculated by the quasiclassical trajectory method. These results are compared with those calculated on different potential surfaces which predict collinear transition states. © 1990 American Institute of Physics.