Royal Society Publishing

Electronic Wave Functions. X. A Calculation of Eight Variational Poly-Detor Wave Functions for Boron and Carbon

S. F. Boys


The eight wave functions which have been calculated show lower calculated energies than any others previously reported for the relevant P$^{2}$, P$^{4}$, D$^{2}$ states of boron and the P$^{3}$, D$^{1}$, S$^{1}$, S$^{5}$, D$^{3}$ states of carbon. Thus according to the generally accepted criterion, they are the most accurate approximations to the true wave functions yet available. The calculations were performed according to the general principles described earlier in this series and the analysis performed by means of relations established in earlier theorems. In addition to the provision of new quantitative data the results are interesting, since they show in a qualitative way the relative amounts by which functions of types different from the root function occur in the wave function. The root function, as it is convenient to call the dominant co-detor function, which has been found satisfactory in each case corresponds to the Slater function previously assigned on the basis of spectral analysis.