Physical Sciences and Mathematics Commons^™

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 C_2v minimum (D_e=176 cm⁻¹, R_e=6.5 bohr), and the H‐bonded minimum (D_e=161 cm⁻¹, R_e=7.5 bohr), separated by a barrier of 43 cm⁻¹ at the T‐shaped configuration. The Be–NH₃ PES reveals only …