F+DClCl+DF REAKSİYONU İÇİN DALGA PAKETİ METODU KULLANILARAK BAĞ DURUMLARININ VE BİREYSEL KUANTUM SEVİYELERİ ARASINDAKİ SAÇILMALARIN HESAPLANMASI

Accurate state-to-state quantum wave packet calculations of integral cross sections for the title reaction are presented. Calculations are carried out on the best available ground 12A' global adiabatic potential energy surface of Deskevich et. al.[1]. Converged state-to-state wave  packet  reaction  cross  sections  with  the  DCl  (v=0,  j=0-1;  v=1,  j=0)  reagent  have been calculated  for  the  collision  energy  range  from threshold  up  to  0.5  eV. Accurate product vibrational and rotational distributions of cross sections have been calculated at selected collision energies. State-to-state and total initial-state resolved rate constants of the title reaction have been calculated in a temperature range of 100-300 K. The present accurate  calculations  at  v=0, j=0,  J=0  show  noticeable  differences  with  previous calculations for the F+HCl reaction. Assuming the reaction coordinate in the F-Cl distance and to estimate the zero point energy in the orthogonal coordinate we have calculated the bound states along the reaction path for frozen F-Cl distance to interpret the results.