Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Germany.
J Comput Chem. 2010 May;31(7):1504-19. doi: 10.1002/jcc.21437.
Electron localizability indicators based on the parallel-spin electron pair density (ELI-D) and the antiparallel-spin electron pair density (ELIA) are studied for the correlated ground-state wavefunctions of Li(2), Be(2), B(2), and C(2) diatomic molecules. 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 functionals. 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 Li(2), B(2), and C(2) the reliable topology of ELI-D is obtained only at the correlated level of theory.
基于平行自旋电子对密度（ELI-D）和反平行自旋电子对密度（ELIA）的电子局域化指标，研究了相关基态波函数的 Li(2)、Be(2)、B(2)和 C(2)双原子分子。为了用多参考组态相互作用方法（在完整的活性空间计算之后）研究电子相关对由两个泛函确定的位置空间中电子局域化程度的局部影响，使用了不同的基组和参考空间。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。结果表明，对于 Li(2)、B(2)和 C(2)，只有在相关理论水平上才能获得可靠的 ELI-D 拓扑结构。
