Ab initio Calculations of Electron-Impact Excitation Cross Sections for N2 Molecule

• Published in: 等离子体科学和技术：英文版 no. 2; pp. 104 - 109
• Main Author: 信裕 丁洪斌
• Format: Journal Article
• Language: English
• Published: 01.02.2014
• Subjects: CASSCF; 从头计算; 氮分子; 氮气; 氮等离子体; 电子碰撞激发; 碰撞激发截面; 跃迁偶极矩
• ISSN: 1009-0630
• DOI: 10.1088/1009-0630/16/2/04

One of the great difficulties in understanding nitrogen plasma elementary processes is the lack of an available database of the cross-sections of electron-impact excitations and radiations. Ab initio calculations of vibrational excitation cross sections for electron collisions with nitrogen molecules in low-lying states using similarity function approach, such as a-a＇, a-w, B-B＇ and B-W transition systems, are reported here for the first time. In the meantime, the average excitation energies of neighboring levels of these systems have been calculated. In order to obtain the cross sections, accurate spectroscopic constants and transition dipole moments have been investigated. Potential energy curves and other electronic transition dipole moments for the low-lying states of N2 have been re-evaluated using complete active space self-consistent field （CASSCF） approach with aug-cc-pVqZ basis set. The calculated cross-sections could provide a database for studying the elementary processes and the properties in N2 plasma.