Knowledge Bank

A computational algorithm has been developed by which it is possible to include the effects of nonbonded interactions and intramolecular tensions in the anharmonic force field. This algorithm has been used to determine a new anharmonic potential function for $CF4$. The potential function has been used to calculate the vibrational anharmonicities, rotational constants, anharmonic splittings and the anharmonic wavefunctions. The latter have been applied in a new interpretation of the intensities of the overtone and combination bands in the infrared spectrum of $CF4$.