Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3

Authors

G. Chalasinski
M. M. Szczesniak
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Chemical Physics

Publication Date

1993

Volume

98

First Page

7020

Last Page

7028

Abstract

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 one van der Waals minimum, at the C_3v configuration (D_e=260 cm⁻¹, R_e=6.5 bohr) and a saddle point at the H‐bonded geometry. The locations of the minima as well as the anisotropy of the interaction are determined by the anisotropy of electric polarization contribution, embodied by the self‐consistent‐field (SCF)‐deformation and perturbation induction energies.

Comments

Originally published by American Institute of Physics in the Journal of Chemical Physics.

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Recommended Citation

Proton-donor properties of water and ammonia in van der Waals complexes. Be--H[sub 2]O and Be--NH[sub 3] G. Chalasinski, M. M. Szczesniak, and S. Scheiner, J. Chem. Phys. 98, 7020 (1993), DOI:10.1063/1.464745