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首页> 外文期刊>Optics and Spectroscopy >On the Possibility of Accumulation of Chemical Energy by Molecular Cations with a Doubly Charged [H_2O-C-OH_2]~(++) Cation as the Example
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On the Possibility of Accumulation of Chemical Energy by Molecular Cations with a Doubly Charged [H_2O-C-OH_2]~(++) Cation as the Example

机译:以带双电荷[H_2O-C-OH_2]〜(++)阳离子的分子阳离子积累化学能的可能性为例

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摘要

Individual parts of the potential-energy surface of a [H_2O-C-OH_2]~(++) cation are studied by nonempirical quantum-chemical calculations. The question on its stability is considered. It is found that the first singlet and the first triplet states of the cation are metastable. Possible decay channels of these states are discussed.
机译:通过非经验量子化学计算研究了[H_2O-C-OH_2]〜(++)阳离子的势能表面的各个部分。考虑其稳定性的问题。发现阳离子的第一单重态和第一三重态是亚稳态的。讨论了这些状态可能的衰减通道。

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