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

doi:10.1088/1674-1056/19/11/113404

中国物理B ›› 2010, Vol. 19 ›› Issue (11): 113404-113601.doi: 10.1088/1674-1056/19/11/113404

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

施德恒¹, 王杰敏², 孙金锋²

(1)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; (2)College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China

收稿日期:2010-04-05 修回日期:2010-05-10 出版日期:2010-11-15 发布日期:2010-11-15
基金资助:
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) and the Program for Science & Technology of Henan, China (Grant Nos. 092300410189).

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

Wang Jie-Min(王杰敏)^a)b), Sun Jin-Feng(孙金锋)^a)b)†, and Shi De-Heng(施德恒)^a)

^a College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China; ^b Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China

Received:2010-04-05 Revised:2010-05-10 Online:2010-11-15 Published:2010-11-15
Supported by:
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) and the Program for Science & Technology of Henan, China (Grant Nos. 092300410189).

摘要/Abstract

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 A¹Π state and the first 40 vibrational states for the A¹Π state are determined when J=0. For each vibrational state, molecular constants G(υ), B(υ) and D(υ) are also attained.

Abstract: This paper employs the highly accurate valence internally contracted multireference configuration interaction method to investigate the potential energy curves (PECs) for the ground state (X¹$\varSigma$⁺) and two low-lying excited states (A¹$\varPi$ and D¹$\varDelta$ 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 X¹$\varSigma$⁺ and A¹$\varPi$ 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 A¹$\varPi$ state and the first 40 vibrational states for the A¹$\varPi$ state are determined when J =0. For each vibrational state, molecular constants $G(v)$, $B(v)$ and $D(v)$ are also attained.

Key words: PN radical, potential energy curves, spectroscopic constant, molecular constants

中图分类号: (Ab initio calculations)

31.15.A-

31.50.Bc (Potential energy surfaces for ground electronic states) 31.50.Df (Potential energy surfaces for excited electronic states) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 33.20.Tp (Vibrational analysis)

王杰敏, 孙金锋, 施德恒. Accurate ab initio study of low-lying electronic states of phosphorus nitride radical[J]. 中国物理B, 2010, 19(11): 113404-113601.

Wang Jie-Min(王杰敏), Sun Jin-Feng(孙金锋), and Shi De-Heng(施德恒). Accurate ab initio study of low-lying electronic states of phosphorus nitride radical[J]. Chin. Phys. B, 2010, 19(11): 113404-113601.

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

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

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