Core-level electronic spectra in ADC(2) approximation for polarization propagator: Carbon monoxide and nitrogen molecules
Core-level electronic spectra in ADC(2) approximation for polarization propagator: Carbon monoxide and nitrogen molecules
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极化传播器的 ADC(2) 近似中的核心级电子能谱：一氧化碳和氮分子
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
J. Schirmer
中科院分区：
文献类型：
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作者：
A. Trofimov;T. E. Moskovskaya;E. V. Gromov;N. M. Vitkovskaya;J. Schirmer
讨论了一种有效的芯级电子光谱研究的从头算方法。该方法使用极化传播子理论在二阶代数图中构造ADC(2)近似来计算电子跃迁的特征，并使用线性振动模型LVM来研究跃迁的振动结构。通过引入核心价分离(CVS)近似，实现了ADC(2)的核心激发专化。计算了CO和N_2分子的K激发光谱，以检验该方法的潜力。对计算的光谱和现有的实验数据进行了分析，以验证该方法的有效性。发现了一些具有方法论和实用价值的其他事实，并预测了新的过渡。结论是，ADC(2)/CVS/LVM是解决岩心能级光谱问题的一种很有前途的方法，这需要定性可靠的理论估计。
An effective ab initio approach to core-level electronic spectral studies is discussed. The approach uses polarization propagator theory in a second-order algebraic diagram construction ADC(2) approximation for calculating the characteristics of electron transitions; it also uses the linear vibronic model LVM for investigating the vibrational structure of transitions. The core excitation specialization of ADC(2) is achieved by introducing the core valence separation (CVS) approximation. K-excitation spectra of CO and N2 molecules are calculated to examine the potential of the approach. The calculated spectra and the available experimental data are analyzed to characterize the method. A number of additional facts of methodological and practical value are found, and new transitions are predicted. It is concluded that ADC(2)/CVS/LVM is a promising approach to problem solving in core level spectroscopy, which requires qualitatively reliable theoretical estimations.