SELF-CONSISTENT FIELD CALCULATIONS OF HOLE STATES OF CARBON-MONOXIDE - ELECTRON-DENSITY FUNCTIONS BY COMPUTER GRAPHICS
SELF-CONSISTENT FIELD CALCULATIONS OF HOLE STATES OF CARBON-MONOXIDE - ELECTRON-DENSITY FUNCTIONS BY COMPUTER GRAPHICS
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DOI：
10.1021/ja00826a004
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发表时间：
1974-01-01
影响因子：
15
通讯作者：
BAGUS, PS
中科院分区：
文献类型：
--
作者：
CAMBRAY, J;GASTEIGER, J;BAGUS, PS
抽象的;本文报道了利用适度大的基集（双f +极化函数）对CO~的各种态进行从头计算，重点研究了核心空穴态和CO。利用电子密度和差分函数的三维透视图直观地研究了核心空穴态的Koopmans定理的有效性，并探讨了相关的电子弛豫现象。显著弛豫与特定的分子环境有关；价电子轨道的收缩取决于是否接近产生的核心空穴。为了对Jolly的经验“等效核心”方法提供定性的视觉评价，还对NO和CF+进行了计算。结果表明，键和相邻原子中的电子密度对核心空穴的响应近似就像核心空穴是原子核电荷一样。
Abstract; Ab initio calculations using a moderately large basis set (double f plus polarization functions) are re-ported for various states of CO~, with emphasis on the core hole states, and CO. Three-dimensional perspective plots of electron density and difference functions are used to visually study the validity of Koopmans’ theorem for core hole states and to probe associated electronic relaxation phenomena. Significant relaxation is associated with specific molecularenvironment; valence orbital contraction is dependent on proximity to the core hole generated. Calculations were also performed on NO" and CF+ in order to provide a qualitative visual evaluation of Jolly’s empirical" equivalent cores” method. The results show that electron densities in bonds and at neighboring atoms do respond to a core hole approximately as if the core hole were a nuclear charge.