2 papers
chem-ph1995
Application of Gradient-Corrected Density Functional Theory to the Structures and Thermochemistries of $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$
Thomas V. Russo, Richard L. Martin, P. Jeffrey Hay
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox…
chem-ph1994
Density Functional Calculations On First-Row Transition Metals
Thomas V. Russo, Richard L. Martin, P. Jeffrey Hay
The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energ…