Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden 01187, Germany.
J Comput Chem. 2010 Sep;31(12):2273-85. doi: 10.1002/jcc.21519.
Electron localizability indicators based on the electron pair density ELI-D and ELIA Electron localizability indicators ELI-D and ELIA based on the electron pair density are studied for the correlated ground-state wavefunctions of N(2), O(2), F(2), and Ne(2) diatomics. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations to investigate the local effect of electron correlation on the extent of electron localizability in position space determined by the two indicators. The results are complemented by calculations of effective bond order, vibrational frequency, and Laplacian of the electron density at the bond midpoint. It turns out that for O(2) and F(2), the reliable topology of ELI-D is obtained only at the correlated level of theory.
基于电子对密度的电子局域化指标 ELI-D 和 ELIA 用于研究 N(2)、O(2)、F(2)和 Ne(2)双原子的相关基态波函数。对于多参考组态相互作用方法，使用不同的基组和参考空间，遵循完全活性空间计算，以研究电子相关对由两个指标确定的位置空间中电子局域化程度的局部影响。通过计算有效键序、振动频率和键中点电子密度的拉普拉斯算子，对结果进行了补充。事实证明，对于 O(2)和 F(2)，只有在相关理论水平才能获得可靠的 ELI-D 拓扑。
