화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.41, 8819-8826, 2004
Multiple configuration quantum/classical studies of the photodissociation dynamics of Ar-H2O
The results of a multiple-configuration mixed quantum/classical study of the photodissociation dynamics of H2O ((X) over tilde --> (A) over tilde) and Ar-H2O ((X) over tilde --> (A) over tilde) are presented. In this approach, the dynamics of the argon atom and one of the hydrogen atoms are treated classically, while the dynamics of the remaining OH molecule is treated quantum mechanically. The quantum subsystem is further divided into two coupled contributions, and separate classical trajectories are propagated for each piece. Comparisons of the rotational distribution of the OH product, obtained from photodissociation of Ar-H2O and H2O, are in good agreement with previous classical and experimental studies of these systems. The differences between the properties associated with the photodissociation of water and the argon-water complex demonstrate the influence of the argon atom on the dynamics.