Accurate ab initio study of low-lying electronic states of phosphorus nitride radical

• 来源期刊: 中国物理B（英文版）
• 关键词: PN radical potential energy curves spectroscopic constant molecular constants
• 年，卷（期）: 2010,（11）
• 页码范围: 340-346
• 页数: 7页
• 语种: 英文

摘要

This paper employs the highly accurate valence internally contracted multireference configuration interaction method to investigate the potential energy curves (PECs) for the ground state (X1Σ+) and two low-lying excited states (A1Π and D1Δ of phosphorus nitride (PN) radical with the correlation-consistent basis set,aug-cc-pV6Z,in the valence range.Relativistic effects are considered in these calculations.The spectroscopic constants of the X1Σ+ and A1Π states are calculated based on the PECs,and the results are in good accord with the available experimental data.The first 30 vibrational states for the X1Σ+ state and the first 40 vibrational states for theA1Π state are determined when J = 0.For each vibrational state,molecular constants G(ν),B(ν) and D(ν) are also attained.