HARTREE-FOCK AND MOLLER-PLESSET (MP2) TREATMENT OF OXYGEN-CONTAINING PHOSPHORUS-COMPOUNDS

Ab initio calculations were carried out in order to obtain conformatio nal, structural, and vibrational data for a set of small oxygen-contai ning phosphorus compounds. Many of these molecules are fundamentally i mportant since they are analogous to macrostructures that play a centr al role in biological processes. It is anticipated that the chemical a nd physical properties of these phosphorus compounds will provide valu able insight into problems in structural biology. These calculations i nvolved the use of the standard 6-31G* basis set at both the Hartree- Fock and Moller-Plesset levels of theory for the determination of rota tional profiles, molecular geometries, and vibrational frequencies. Co mparisons to experimental results are made when possible.