Abstract: AbstractComplexes [(C2H2X2)2M]n with ligating atoms X = O, S and central atoms M = Li (n = 0, ± 1) and Be (n = 0, ± 2) have been studied by quantum chemical ab initio calculations. Total energies, relative binding energies and orbital energies of mainly planar complexes of standard geometry have been studied. The effect of variation of geometry including non‐planarity has also been considered. The primary binding region is found to contain appreciable interactions not only within pairs MX but for the sulfur case also of the type XX'. The ch...
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Topics: 
Crystallography
Computational chemistry
Atomic physics