Knowledge Bank

Pseudopotential SCF calculations have been performed to determine the structure and vibrational spectra of Ni(CO)$\mathrm{<mrow\; data-mjx-texclass="ORD">4</mrow>}$. These findings are compared with analogous full SCF results and with experiment. The method is equally applicable to complexes of the elements of the second and third transition series; examples of calculations on such compounds are presented and discussed.