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Calculation Of Barriers To Proton Transfer Using Variations Of Multi-Configuration Self‐Consistent Field Methods. I. Combinations Of Orbitals, K. Luth, Steve Scheiner

Steve Scheiner

The usefulness of multiconfiguration self‐consistent‐field (MCSCF) calculations in computing correlated proton transfer potentials is investigated for the systems HF₂⁻, H₇N₂⁺, H₃O₂⁻, and H₅O₂⁺. In deciding whether to include particular molecular orbitals, it is important to consider the balance of electron density between the donor and acceptor groups and the interactions that are incorporated in the orbitals. Only orbitals which have the proper symmetry to interact with the transferring hydrogen need be included in the MCSCF active space. Reasonable transfer barriers are obtained …