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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Absorption Spectra of Ground-State and Low-Lying Electronic States of Copper Nitrosyl:A Rare Gas Matrix Isolation Study
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Absorption Spectra of Ground-State and Low-Lying Electronic States of Copper Nitrosyl:A Rare Gas Matrix Isolation Study

机译：亚硝基铜基态和低电子态的吸收光谱：稀有气体基质分离研究

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The reaction of ground-state Cu atoms with NO during condensation in solid argon,neon,and binary argon/ neon mixtures has been reinvestigated.In addition to the ground-state already characterized in rare gas matrixes by its v mode in reactions of laser-ablated Cu with nitric oxide,another very low lying electronic state is observed for CuNO in solid argon.Photoconversion and equilibrium processes are observed between the two lowest lying electronic states following photoexcitations to second and third excited states in the visible and near-infrared.The electronic spectrum of the CuNO complex was also recorded to understand the photoconversion processes.In solid neon,only the ground state (probably ~1A') and the second and third excited states are observed.This suggests that interaction with the argon cage stabilizes the triplet state to make ~1A' and ~3A" states almost isoenergetic in solid argon.On the basis of previous predictions founded on DFT calculations on the very low lying ~1A' and ~3A",a mechanism is proposed,involving the singlet-triplet state manifolds.For these two lower and one higher electronic states,~(14)N/~(15)N,~(16)O/~(18)O,and ~(63)Cu/~(65)Cu isotopic data on v_1,v_2,and v_3 have been measured.On the basis of harmonic force-field calculations and relative intensities in the vibronic progressions,some structural parameters are estimated.The molecule is bent in all electronic states,with Cu-N-O bond angles varying slightly around 130+-10 deg,but the Cu-N bond force constants are substantially different,denoting larger differences in bond lengths.
机译：在固态氩气，氖气和二元氩气/氖气混合物中缩合期间，基态铜原子与NO的反应已得到重新研究。此外，在稀有气体基质中，基态已通过激光反应中的v 模式表征为稀有气体基质。一氧化氮烧蚀的铜，在固态氩中观察到另一非常低的电子态。在可见光和近红外光中，两个最低电子态在光激发到第二和第三激发态之后，发生了光转化和平衡过程。还记录了CuNO配合物的电子光谱以了解光转化过程。在固态氖中，仅观察到基态（可能约为1A'）以及第二和第三激发态，这表明与氩笼的相互作用稳定了C.在固态氩中，三重态使〜1A'和〜3A“态几乎等能量。基于先前基于DFT计算对非常低的〜1的预测提出了一种涉及单线态-三重态状态流形的机制，即A'和〜3A“。对于这两个较低和较高的电子态，〜（14）N /〜（15）N，〜（16）O /〜（测量了v_1，v_2和v_3上的18）O和〜（63）Cu /〜（65）Cu同位素数据。基于谐波力场计算和振动过程中的相对强度，确定了一些结构参数分子在所有电子状态下都弯曲，Cu-NO键角在130 + -10度之间略有变化，但Cu-N键力常数却大不相同，这表明键长存在较大差异。

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