A simple way to predict vibrational zero point energy of organophosphorus (III) compounds

Abstract

In this work, we have used two empirical approaches to calculate vibrational zero-point energies (ZPEs) of organophosphorus (III) compounds. In the first, the increment of the phosphorus atom was determined and incorporated into the Schulman and Disch empirical formula. In the second approach, the bond contributions of PH, PC, PO, PCl, PN, PF and PS were determined and incorporated into our empirical formula. Comparison of results obtained for 101 organophosphorus compounds with reported values available and with those obtained by the Ab initio (HF/6-31G∗) and DFT (B3LYP/6-31G∗) methods shows the reliability of the empirical approaches.