Scattering of nitrogen molecules by silver atoms

Abstract

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.

Potential energy curves for the interaction of Ag($\mathbf {5}{\bm s}$5s) and Ag($\mathbf {5}{\bm p}$5p) with noble gas atoms

“…25 Similar calculations were performed by Gardner et al,26 in addition to the PEC of the Ag−Kr, Ag−Xe, and Ag−Rn complexes. The interaction potential of Ag with N 2 has also been recently reported, 27 completing the study of the interaction of silver in its ground state with buffer gases. However, except for the case of Ag−He, 23 the excited states of these vdW complexes have never been investigated theoretically.…”

Mixed quantum/classical theory of rotationally and vibrationally inelastic scattering in space-fixed and body-fixed reference frames

“…Usually, calculations of inelastic cross sections 12 are carried out using quantum scattering codes such as MOLSCAT. 13 These calculations are not trivial, [14][15][16][17][18][19][20] but recently a significant progress has been achieved in the rotational quenching of H 2 O by H 2 . [21][22][23][24][25] Another outstanding example of such calculations is rotational quenching of methyl formate, HCOOCH 3 (astrophysically relevant small organic molecule, SOM) by He with collision energy E < 30 cm −1 .…”

Structure and dynamics of small van der Waals complexes

“…We will illustrate some challenges in the computation of the structure and dynamics of van der Waals complexes through the study of small systems of growing complexity such as Ag-NG (where NG = noble gas) [4], Na-N 2 [5], Ag-N 2 [6] and NH 3 -Ne. The computation procedure can be divided into three steps: the ab initio computation of the potential energy surface (PES), the fit of the potential energy surface, and the bound states or scattering calculations based on the fitted PES.…”