Comparison of density functionals for energy and structural differences between the high - [ 5 T 2 g : ( t 2 g )
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چکیده
The ability of different density functionals to describe the structural and energy differences between the high[5T2g:(t2g)4(eg)2] and low[1A1g:(t2g)6(eg)0] spin states of small octahedral ferrous compounds is studied. This work is an extension of our previous study of the hexaquoferrous cation, [Fe(H2O)6]2+, [J. Chem. Phys. 120, 9473 (2004)] to include a second compound—namely, the hexaminoferrous cation, [Fe(NH3)6]2+—and several additional functionals. In particular, the present study includes the highly parametrized generalized gradient approximations (GGAs) known as HCTH and the meta-GGA VSXC [which together we refer to as highly parametrized density functionals (HPDFs)], now readily available in the GAUSSIAN03 program, as well as the hybrid functional PBE0. Since there are very few experimental results for these molecules with which to compare, comparison is made with best estimates obtained from second-order perturbation theory-corrected complete active space self-consistent field (CASPT2) calculations, with spectroscopy oriented configuration interaction (SORCI) calculations, and with ligand field theory [...] FOUQUEAU, Antony, et al. Comparison of density functionals for energy and structural differences between the high[5T2g:(t2g)4(eg)2] and low[1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+. Journal of Chemical Physics, 2005, vol. 122, no. 4, p. 44110 DOI : 10.1063/1.1839854
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تاریخ انتشار 2017