Molecular Orbital Study on Dissociation of Phosphoric Acid

概要

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We performed ab initio (HF, DFT) and semiempirical (AMI, MNDO, PM3) molecular orbital calculations to study the dissociation of phosphoric acid. The present study summarizes the data of the optimized geometries and energies of phosphoric acid and describes the dependences of optimized geometries and total energies on the calculations. We carried out correlation analysis of pK_a using a simple topological calculation model comparing theoretical and experimental values of dissociation energies of phosphoric acid. We compared the molecular orbital methods from the viewpoint of the optimization of structures and linear least-square fitting of the simple calculation model. We found that the fitting becomes better as the size of basis set without diffuse functions becomes larger in the ab initio methods. We also found that the RHF methods show relatively better fitting, and that the AMI method shows very good fitting.
日本医科大学の論文
2001-12-31