화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.19, 8676-8685, 2002
State-to-state ArHBr photodissociation quantum dynamics
We report quantum dynamical calculations on the photodissociation process: ArHBr+hnu-->H+ArBr or Ar+Br+H. Jacobi coordinates associated with the product arrangement H+ArBr have been used as well as a pseudospectral wave packet propagation method. The radial singularity at the origin is either analytically lifted with a discrete Bessel transform approach, or treated within a sine transform strategy. The relative fraction of a bound ArBr product state is high (of the order of 50%) and decreases with energy. Product vibrational populations decrease with vibrational energies. Rotational distributions show oscillatory patterns characteristic of rotational rainbows, whereas angular distributions have maxima at rainbow angles.