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Ab initio study of AgNH3 and its cation

✍ Scribed by H.-H. Ritze; W. Radloff

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 375 KB
Volume: 250
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00032-2

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✦ Synopsis

Ab initio calculations are performed for AgNH 3 and Ag+NH3 at the MP2 level of theory. The equilibrium structures show C3v symmetry, the Ag-NH 3 (Ag+-NH3) stabilization energy is 0.20 eV (2.00 eV). The frequencies of the silver-ammonia stretching and bending vibrations are calculated. The theoretical value of the adiabatic ionization potential (5.82 eV) is in good agreement with recent experimental data.

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