| PH2^+基态及低激发态的构型优化及光谱性质理论研究 |
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| 引用本文： | 洪新纪,文振翼.PH2^+基态及低激发态的构型优化及光谱性质理论研究[J].化学学报,1995,53(8):745-750. |
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| 作者姓名： | 洪新纪 文振翼 |
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| 作者单位： | 西北大学现代物理研究所 |
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| 基金项目： | 国家自然科学基金的资助 |
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| 摘 要： | 本文报道了PH2^+的一组新的ab initio计算结果。给出了PH2^+的基态(X^1A1)及几个低激发态的电子结构和几何构型。这些态的稳定构型都是在MRSD CI水平上优化得到的。在此基础上, 确定了基态到这些低激发态的跃迁能和部分跃迁的振子强度和辐射寿命。
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| 关 键 词： | 电子结构 从头计算法 磷化物 几何异构 电子光谱 |
Equilibrium geometries and spectroscopic properties of several low-lying electronic states of PH^2 |
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| HONG XINJI,WEN ZHENYI.Equilibrium geometries and spectroscopic properties of several low-lying electronic states of PH^2[J].Acta Chimica Sinica,1995,53(8):745-750. |
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| Authors: | HONG XINJI WEN ZHENYI |
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| Abstract: | In this paper, equilibrium geometries of the ground and several low excited electronic states of PH^2 are obtained by the MRSD CI level calculation. Based on MRSD CI energies and wavefunctions, Triplet-Singlet spliting, oscillation strength and radiative lifetime of some transitions are determined. It displays that the equilibrium geometries obtained are more accurate and reliable than earlier reports, and the Triplet-Singlet spliting is consistent with the experimental quantities. |
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| Keywords: | ELECTRONIC STRUCTURE AB INITIO CALCULATION PHOSPHIDE GEOMETRICAL ISOMERISM ELECTRONIC SPECTROSCOPY |
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