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

作者：Wang Jie-Min; Sun Jin-Feng^*; Shi De-Heng

来源：Chinese Physics B, 2010, 19(11): 113404.

DOI：10.1088/1674-1056/19/11/113404

• PN radical
• potential energy curves
• spectroscopic constant
• molecular constants

This paper employs the highly accurate valence internally contracted multireference configuration interaction method to investigate the potential energy curves (PECs) for the ground state (X(1)Sigma E(+)) and two low-lying excited states (A(1)Pi H and D(1)Delta 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 X(1)Sigma E(+) and A(1)Pi 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 X(1)Sigma E(+) state and the first 40 vibrational states for the A(1)Pi state are determined when J = 0 For each vibrational state, molecular constants G(nu), B(nu) and D(nu) are also attained

• 出版日期2010-11
• 单位洛阳师范学院; 河南师范大学