Elastic scattering of two ground-state N atoms

• Published in: Chinese physics B Vol. 19; no. 1; pp. 268 - 275
• Main Author: 张小妞 施德恒 孙金锋 朱遵略
• Format: Journal Article
• Language: English
• Published: IOP Publishing 2010
• Subjects: Concretes; Configuration interaction; Construction contracts; Correlation; Cross sections; Elastic constants; Elastic scattering; Employment; Energy use; 共振能量; 分子构造; 原子散射; 弹性散射; 截面曲线; 温度恒定; 组态相互作用
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/19/1/013501

An interaction potential for an N2（X^1∑g^＋） molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0×10^-11 to 1.0 × 10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645 × 10^-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752 × 10^-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522 × 10^-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N2（X1∑g＋） molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.