Cu + NO scattering quantum dynamics

The interaction of copper atoms and nitric oxide radicals is described in terms of global, analytical potential energy surfaces derived from ab initio calculations published previously (Krishna and Marquardt, J. Chem. Phys. 136 (2012) 244303). These surfaces are used here for wave packet calculations within the Multi-Configurational Time Dependent Hartree (MCTDH) program to simulate the collision dynamics of Cu with NO. The feasibility of such calculations involving heavy elements is shown. Results indicate the existence of a rather long lived intermediate complex. Lifetimes of this complex as well as rotational distributions of scattered particles are discussed. At the highest level of theory used, vibrational term values for bound CuNO states agree well with available experimental data obtained from matrix isolation experiments.