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hartress were for the high spin cyanide -1934.905 low spin -1934.886 fluoride high was -1981.18912 and low was -1981.168 begin{tabular}{c|c} {[CoF6]3(LS)} & {[CoF6]3(HS)} hline[Co(CN)6]3(LS)
hartress were for the high spin cyanide -1934.905 low spin -1934.886
fluoride high was -1981.18912 and low was -1981.168
\begin{tabular}{c|c} {[CoF6]3(LS)} & {[CoF6]3(HS)} \\ \hline[Co(CN)6]3(LS) & {[Co(CN)6]3(HS)} \end{tabular} 6) What is the ground-state term for each of the four complexes you have calculated? A Tanabe-Sugano diagram might be helpful here. 7) Absolute energies (particularly in Hartrees!) aren't very useful to us as inorganic chemists. Report the differences in energy between high- and low-spin species from part 6) in a) kJ/mol; b) cm1; and c) eV. 8) What wavelength of electromagnetic radiation corresponds to the energy differences you have found in part 8)? Would you expect to see bands in the UV-vis spectra for these complexes related to these transitions? Why or why not? 9) Calculate the Molecular Orbitals of the S=0 complexes. For each complex, find an example of: a) a m-antibonding molecular orbital b) a molecular orbital c) an orbital centered on the ligands, with minimal contribution of the metal Include pictures of each orbital. 10) Calculate the average Co-C bond order for [Co(CN) ]3 (both HS and LS) using your optimized geometries. What trends do you notice among all the complexes? How can these be rationalized these using MO theoryStep by Step Solution
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