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Proton‐Donor Properties Of Water And Ammonia In Van Der Waals Complexes. Be–H2o And Be–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Proton‐Donor Properties Of Water And Ammonia In Van Der Waals Complexes. Be–H2o And Be–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Steve Scheiner
The potential energy surfaces (PES) of Be–H2O and Be–NH3 are studied with particular attention to characterization of proton‐donor properties of water and ammonia. Calculations were performed by means of both supermolecular and intermolecular Møller Plesset perturbation theory. The Be–H2O PES reveals two van der Waals minima: the C2v minimum (De=176 cm−1, Re=6.5 bohr), and the H‐bonded minimum (De=161 cm−1, Re=7.5 bohr), separated by a barrier of 43 cm−1 at the T‐shaped configuration. The Be–NH3 PES reveals only …
Proton‐Donor Properties Of Water And Ammonia In Van Der Waals Complexes. Be–H2o And Be–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Proton‐Donor Properties Of Water And Ammonia In Van Der Waals Complexes. Be–H2o And Be–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The potential energy surfaces (PES) of Be–H2O and Be–NH3 are studied with particular attention to characterization of proton‐donor properties of water and ammonia. Calculations were performed by means of both supermolecular and intermolecular Møller Plesset perturbation theory. The Be–H2O PES reveals two van der Waals minima: the C2v minimum (De=176 cm−1, Re=6.5 bohr), and the H‐bonded minimum (De=161 cm−1, Re=7.5 bohr), separated by a barrier of 43 cm−1 at the T‐shaped configuration. The Be–NH3 PES reveals only …