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

作　　者：王杰敏 孙金锋 施德恒 

机构地区：[1]College of Physics & Information Engineering,Henan Normal University [2]Department of Physics & Electronic Information,Luoyang Normal College

出　　处：《Chinese Physics B》2010年第11期340-346,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064 and 60777012);the Program for Science and Technology Innovation Talents in Universities of Henan Province in China (Grant No. 2008HASTIT008);the Program for Science & Technology of Henan,China (Grant Nos. 092300410189)

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 （X^1 ∑^＋） and two low-lying excited states （A^1∏ and D^1 △ 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 ∑^＋ and A^1∏ 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 ∑^＋ state and the first 40 vibrational states for the A^1∏ state are determined when J = 0. For each vibrational state, molecular constants G（v）, B（v） and D（v） are also attained.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 ∑^＋） and two low-lying excited states （A^1∏ and D^1 △ 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 ∑^＋ and A^1∏ 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 ∑^＋ state and the first 40 vibrational states for the A^1∏ state are determined when J = 0. For each vibrational state, molecular constants G（v）, B（v） and D（v） are also attained.

关 键 词：PN radical potential energy curves spectroscopic constant molecular constants 

分 类 号：O561[理学—原子与分子物理]