Abstract
Molecules of phosphoryl compounds (H3PO, HF2PO, F3PO, Cl3PO, CH3POF2, CH3POCl2, and (CH3)3PO) are calculated at the Hartree-Fock, density functional theory with the B3LYP functional, and Möller-Plesset second order perturbation theory levels with different basis sets. Based on the calculation results and the comparison with the existing experimental data, methods and basis sets providing the calculation of the structures, dipole moments, and polarizabilities of phosphoryl compounds with high accuracy and low costs of computational resources are selected.
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Original Russian Text © 2015 A. V. Lebedev.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 56, No. 1, pp. 16–22, January–February, 2015.
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Lebedev, A.V. Choice of quantum chemical methods and the calculation of the structure, dipole moment, and polarizability of phosphoryl compounds in the gas phase. J Struct Chem 56, 10–16 (2015). https://doi.org/10.1134/S0022476615010023
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DOI: https://doi.org/10.1134/S0022476615010023