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

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

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.

Keywords: PN radical potential energy curves spectroscopic constant molecular constants

Received: 05 April 2010
Revised: 10 May 2010
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	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)

Fund: 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).

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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 2010 Chin. Phys. B 19 113404

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

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