| Abstract
| - The structure and harmonic vibrational frequencies have beendetermined for the alkaline-earth metal MNO2systems (M = Be, Mg, Ca, and Sr) using the B3LYP method. Bindingenergies have also been calculatedusing conventional ab initio methods, CCSD(T), and MCPF, withdifferent basis sets. Four differentcoordination modes of NO2 to the metal have beenconsidered. The C2vη2-O,O coordination mode is themost stable one for all metals. However, for BeNO2 theground state is a 2B1 state while for the othermetalsthe 2A1 state is the most stable one. Ourbest estimates for the D0 binding energies are77 kcal mol-1 forBeNO2, 53 kcal mol-1 forMgNO2, 69 kcal mol-1 forCaNO2, and 71 kcal mol-1 forSrNO2.
|
