Vibrational zero point energy of organophosphorus(V) compounds |
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| Affiliation: | 1. School of Chemical and Environmental Engineering, China University of Mining and Technology (Beijing), Beijing 100083, China;2. National Engineering Research Center for Coal Processing and Purification (China University of Mining and Technology), Xuzhou 221116, China;3. School of Electric Power Engineering, China University of Mining and Technology, Xuzhou 221116, China |
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| Abstract: | The calculation of vibrational zero-point energies (ZPEs) of organophosphorus(V) compounds is reported. The contributions of P  O and PS bonds have been determined and incorporated in our empirical formula to estimate vibrational zero point energies of the investigated compounds. The calculated ZPEs for more than 80 organophosphorus compounds (V) containing these bonds correlate well with the reported available values. In addition, the comparison of these results with those obtained by quantum chemistry methods (HF/6-31G*, B3LYP/6-31G*) and by a similar empirical approach, indicates the reliability of our empirical model. |
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| Keywords: | ZPE Zero-point energy Empirical ZPE Organophosphorus compounds (V) Theory-experiment correlation |
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