Vibrational overlap integrals between the neutral and ion states of NH 3 and ND 3: Application to the vibrational dependence of the NH 3+( v2)+NH 3(0) symmetric charge transfer reaction

Abstract

Vibrational overlap integrals have been calculated for the transition between the neutral ground state and the ion state of NH 3 and ND 3 for the ν 2 vibrational bending mode. Calculations were performed by numerically solving the Schrödinger equation. The vibrational overlap integrals were used to simulate the dependence of the cross-section for the NH 3 +( v 2)+NH 3(0)→NH 3( v 2″)+NH 3 +( v 2′) symmetric charge-transfer reaction on the initial vibrational quantum state of the ion. The cross-sections show a gradual increase with v 2, in agreement with experiment.