首页|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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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.

PN radicalpotential energy curvesspectroscopic constantmolecular constants

Wang Jie-Min、Sun Jin-Feng、Shi De-Heng

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College of Physics & Information Engineering,Henan Normal University,Xinxiang 453007,China

Department of Physics & Electronic Information,Luoyang Normal College,Luoyang 471022,China

国家自然科学基金国家自然科学基金Program for Science and Technology Innovation Talents in Universities of Henan Province in ChinaProgram for Science & Technology of Henan,China

10874064607770122008HASTIT008092300410189

2010

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDCSCDSCIEI
影响因子：0.995
ISSN：1674-1056
年,卷(期)：2010.19(11)
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