Trajectory calculations of ion-quadrupolar molecule collision rate constants

Abstract

The trajectory method is used to calculate collision rate constants for ion-quadrupolar molecule interactions for molecules belonging to the D∞h point group. The calculations utilize a framework similar to the trajectory technique developed previously for ion-polar molecule interactions. The trajectory method gives a good upper bound to reaction rate constants. It predicts a larger effect of the quadrupole moment on collision rate constants than the AQO (average quadrupole orientation)theory. It is shown that the moment of inertia of the neutral is an important factor in determinng the collision rate constant.