American Chemical Society
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Hartree−Fock and Møller−Plesset (MP2) Treatment of Oxygen-Containing Phosphorus Compounds

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journal contribution
posted on 1997-07-25, 00:00 authored by Eugene L. Stewart, Neysa Nevins, Norman L. Allinger
Ab initio calculations were carried out in order to obtain conformational, structural, and vibrational data for a set of small oxygen-containing phosphorus compounds. Many of these molecules are fundamentally important since they are analogous to macrostructures that play a central role in biological processes. It is anticipated that the chemical and physical properties of these phosphorus compounds will provide valuable insight into problems in structural biology. These calculations involved the use of the standard 6-31G** basis set at both the Hartree−Fock and Møller−Plesset levels of theory for the determination of rotational profiles, molecular geometries, and vibrational frequencies. Comparisons to experimental results are made when possible.