作者: Jörg Grunenberg
DOI: 10.1063/1.1377034
关键词: Complete active space 、 Matrix (mathematics) 、 Gallium 、 Wave function 、 Density functional theory 、 Bond order 、 Chemistry 、 Atomic physics 、 Bond strength 、 Field (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.