Scattering of nitrogen molecules by silver atoms.

We present a quantal study of the rotationally elastic and inelastic scattering of Ag and N(2), with the nitrogen molecule treated as a rigid rotor. The two-dimensional potential energy surface of the AgN(2) complex is obtained ab initio by means of the spin unrestricted coupled-cluster method with single, double, and perturbative triple excitations. The global minimum is found to be located at an internuclear distance of 8.13 a(0) and an angle of 127.2°. The long-range part of the potential is constructed from the dynamic electric dipole polarizabilities of Ag and N(2). Elastic, excitation, and relaxation cross sections and rates are calculated for energies between 0.1 and 5000 cm(-1). The momentum transfer cross sections and rates are also computed. Finally, we compare the cross sections for Ag-N(2) and Na-N(2) to explore the possibility of using silver instead of sodium in experimental tests.

Duke Scholars

Author Peng Zhang Chemistry