Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom
Electron localizability indicators ELI and ELIA: The case of highly correlated wavefunctions for the argon atom
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电子定位指标 ELI 和 ELIA：氩原子高度相关波函数的情况
DOI：
10.1002/jcc.20875
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发表时间：
2008
影响因子：
3
通讯作者：
Y. Grin
中科院分区：
文献类型：
--
作者：
V. Bezugly;Pawel Wielgus;F. Wagner;M. Kohout;Y. Grin
研究了基于同自旋电子对密度和反自旋电子对密度的电子局域性指标对氩原子关联波函数的影响。不同的基组和参考空间被用于多参考组态相互作用方法以下的完整的活性空间的计算，旨在了解当地的电子关联的效果时，接近精确的波函数。计算了每种情况下Ar原子在真实的空间中三层原子的布居数。© 2007 Wiley Periodicals，Inc. J Comput Chem 29：1198-1207，2008
Electron localizability indicators based on the same‐spin electron pair density and the opposite‐spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations aiming at the understanding of the effect of local electron correlation when approaching the exact wavefunction. The populations of the three atomic shells of Ar atom in real space are calculated for each case. © 2007 Wiley Periodicals, Inc. J Comput Chem 29: 1198–1207, 2008