Electron-impact study of an NCO molecule using the R-matrix method

摘要

We have carried out a comprehensive study of electron impact on an open shell NCO molecule by usingnthe R-matrix method. Elastic (integrated and differential), momentum-transfer, excitation, and ionization crossnsections, along with effective collision frequencies over a wide electron temperature range (500–30 000 K)nhave been presented. The target states are represented by including correlations via a configuration interactionnformalism. The results of the static-exchange, correlated 1-state and 13-state close-coupling approximation arenpresented. Our study has detected five core excited shape resonances in the 13-state model. All calculations arendone in the C2v point group. We also detect a stable bound state of NCO− of 1A1 symmetry having configurationn. . . 7a2n1 ,1b2n12b2n1,1b2n22b2n2 with a vertical electronic affinity value of 3.035 eV which is in good agreement withnthe experimental (adiabatic) value of 3.609 ± 0.0005 eV. The ionization cross sections are calculated usingnthe binary-encounter-Bethe model in which molecular orbitals at self-consistent Hartree-Fock level are used toncalculate kinetic and binding energies of the occupied molecular orbitals. For scattering calculations we havenused partial waves up to l = 4 to represent the continuum electron in our R-matrix approach. A Born top-upnprocedure is invoked for dipole allowed transitions to account for the contribution of partial waves higher thannl = 4 to obtain converged cross sections.