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Calculation Of Barriers To Proton Transfer Using Variations Of Multiconfiguration Self‐Consistent‐Field Methods. Ii. Configuration Interaction, K. Luth, Steve Scheiner
Calculation Of Barriers To Proton Transfer Using Variations Of Multiconfiguration Self‐Consistent‐Field Methods. Ii. Configuration Interaction, K. Luth, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Various means are tested of including additional electron correlation into multiconfiguration self‐consistent‐field (MCSCF) methods for computing proton transfer potentials in HF2−, H7N2+, H3O2−, and H5O2+. Configuration interaction allowing single excitations (CIS) and configuration interaction with single + double excitations (CISD) calculations are performed following MCSCF expansion of the wave function using various different MCSCF reference wave functions. The CISD results are excellent, being fairly independent of choice of reference space although it is important that the occupied orbitals be balanced between the …
Calculation Of Barriers To Proton Transfer Using Multiconfiguration Self‐Consistent‐Field Methods. I. Effects Of Localization, K. Luth, Steve Scheiner
Calculation Of Barriers To Proton Transfer Using Multiconfiguration Self‐Consistent‐Field Methods. I. Effects Of Localization, K. Luth, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
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 …
Proton–Donor Properties Of Water And Ammonia In Van Der Waals Complexes With Rare‐Gas Atoms. Kr–H2o And Kr–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Proton–Donor Properties Of Water And Ammonia In Van Der Waals Complexes With Rare‐Gas Atoms. Kr–H2o And Kr–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The perturbation theory of intermolecular forces in conjunction with the supermolecular Møller–Plesset perturbation theory is applied to the analysis of the potential‐energy surfaces of Kr–H2O and Kr–NH3 complexes. The valleylike minimum region on the potential‐energy surface of Kr–H2O ranges from the coplanar geometry with the C2 axis of H2O nearly perpendicular to the O–Kr axis (T structure) to the H‐bond structure in which Kr faces the H atom of H2O. Compared to the previously studied Ar–H2O [J. Chem. Phys. 94, 2807 (1991)] the minimum has more …