A theoretical study of the positive and dipositive ions of M(NH3)n and M(H2O)n for M=Mg, Ca, or Sr
- 15 March 1992
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (6) , 4453-4463
- https://doi.org/10.1063/1.462808
Abstract
The structure and binding energies are determined for many of the M(H2O)+n and M(H2O)2+n species, for n=1–3 and M=Mg, Ca, or Sr. The trends are explained in terms of metal sp or sdσ hybridization and core polarization. The M(NH3)+n systems, with M=Mg or Sr, are also studied. For the positive ions, the low‐lying excited states are also studied and compared with experiment. The calculations suggest an alternative interpretation of the SrNH+3 spectrum.Keywords
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