CALCULATIONS FOR THE VIBRATION FREQUENCIES OF THE O-H...O BOND IN KH2PO4 BY A SEMIEMPIRICAL METHOD

The frequencies of the stretching vibration and the bending vibration of the 0-H ... 0 bond in potassium dihydrogen phosphate have been calculated by means of two semiempirical formulae with three parameters. The calculated results can give satisfactory explanation for the experimental spectra of the potassium dihydrogen phosphate crystal. The parameters used in the calculations may be related to the chemical bonding and the charge distribution about the two oxygen atoms of the 0-H ... 0 bond system.