Mixed Cu–simple metal dimers and trimers: CuLi, CuLi2, CuNa, CuK, CuBe, CuBe2, Cu2Be, CuAl, and CuAl2

摘要: Theoretical studies of selected diatomic and triatomic molecules containing copper the simple metals Li, Na, K, Be, Al are presented, with emphasis on elucidating nature bonding in mixed transition metal–simple metal systems. Large Gaussian basis sets used calculations, to calibrate which somewhat smaller employed. Electron correlation is incorporated using both single‐reference singles plus doubles configuration interaction coupled pair functional methods. We find that alkali atoms form very polar σ bonds copper, ionicity increases inclusion higher excitations, because they improve electron affinity turn allows a larger negative charge copper. Aluminum found stronger than beryllium, since it does not have undergo sp hybridization. Some trimers bond by forming three‐center three‐electron bonds. These multicenter bo...