MQCT – A PROGRAM FOR CALCULATIONS OF INELASTIC SCATTERING OF TWO MOLECULES

Abstract

We develop theoretical methodology and write a user-ready computer program to cary out the calculations of rotational-vibrational-translational energy transfer in a collision of two molecules, within a framework of the mixed quantum/classical theory (MQCT). In this approach the translational motion of scattering partners is treated classically, while the internal motion of each molecule (rotation, vibration) is described by quantum mechanics [1]. Time-dependent framework is adopted, which includes the propagation of mean-field trajectories for the translational motion (the Ehrenfest approach), and the time-evolution of probability amplitudes for the internal quantum states of the molecules, driven by their collision process. Energy is exchanged between the translational, roattional, and vibartional degrees of freedom but the total energy is concerved (on average).