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Pablo A. Denis 《Molecular physics》2013,111(13):1739-1747
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David M. Hirst 《Molecular physics》2013,111(6):2017-2022
Ab initio configuration interaction calculations for the à 2Σ+ and states of HCN+ are presented. Minima occur at r CH = 2·03 a 0, r CN = 2·25 a 0 (à 2Σ+) and r CH = 2·75 a0, r CN = 2·26 a 0 (). The potential surface for the state has a local maximum as the hydrogen atom is pulled away from CN. The barrier height is calculated to be 0·27 eV. 相似文献
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