Intrinsic bond strengths of multiple gallium–gallium bonds: A compliance matrix study using multiconfiguration self-consistent field wave functions and hybrid density functionals

作者: Jörg Grunenberg

DOI: 10.1063/1.1377034

关键词: Complete active spaceMatrix (mathematics)GalliumWave functionDensity functional theoryBond orderChemistryAtomic physicsBond strengthField (physics)

摘要: Inverted matrices of force constants (compliance matrices) are used to reassign the bond order Ga–Ga in a recently synthesized compound Na2{GaC6H3–2,6-Trip2}2 (Trip=C6H2–2,4,6–Pr3). The results multiconfiguration wave functions using complete active space self-consistent field method compared hybrid density functionals and Hartree–Fock functions.

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