Abstract Gas phase complexes formed between bromide and iodide anions and molecular oxygen are investigated via high level CCSD(T) calculations and experimental anion photoelectron spectroscopy. Experimental electron binding energies of the 2 P 3 / 2 and 2 P 1 / 2 states are determined to be 3.43 and 3.90 eV, and 3.12 and 4.06 eV for the bromide and iodide complexes respectively. Calculations predict one minimum for each of the halide-oxygen complexes corresponding to a bent C s geometry, while for the analogous neutral (radical) complexes two stationary points were located; one linear ( C ∞ v ) and another T-shaped ( C 2 v ). These lie close in energy to one another (Δ E

中文翻译：

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不对称二氧化卤：高水平计算和阴离子光电子能谱

摘要 通过高水平 CCSD(T) 计算和实验阴离子光电子能谱研究了溴化物和碘化物阴离子与分子氧之间形成的气相络合物。2 P 3 / 2 和2 P 1 / 2 态的实验电子结合能确定为3.43 和3.90 eV，溴化物和碘化物配合物分别为3.12 和4.06 eV。计算预测了对应于弯曲 C s 几何形状的每个卤化物 - 氧配合物的最小值，而对于类似的中性（自由基）配合物，定位了两个固定点；一个线性 ( C ∞ v ) 和另一个 T 形 ( C 2 v )。这些能量彼此接近（Δ E