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

Abstract

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