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首页> 外文期刊>The Journal of Chemical Physics >Investigation of some Rydberg states of ketene by two-photon resonance-enhanced multiphoton ionization spectroscopy
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Investigation of some Rydberg states of ketene by two-photon resonance-enhanced multiphoton ionization spectroscopy

机译：双光子共振增强多光子电离光谱研究乙烯酮的一些里德堡态

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摘要

Rydberg states of CH_2CO and CD_2CO in the 54000-72000 cm~-1 spectral range have been reinvestigated using two-photon resonance-enhanced multiphoton-ionization spectroscopy.Improved resolution and sensitivity has allowed for identifications of more Rydbery states than in previous work.Based on an analysis of rotational structures and quantum defects and a comparison with the results of theoretical calculations,transitions to the 3p_z,4p_y,4p_y,and 5p_y,three components o 4d,and two components of 4f Rydberg states with a ground-state ionic core (AntiX~2B_1) are identified.Severaltransitions have been reassigned.Vibrational wave numbers indice that the geometry of the [AntiX~2B_1]3p_y(~1A_2) state is almost identical to that of the corresponding cation in its ground electronic state,with C_2v symmetry,whereas that of the [AntiX~2B_1]3p_y(~1A_2) state differs significantly form those of the neutral molecule and the cation in their ground states,consistent with previous quantum chemical calculations that indicated that the [AntiX~2B_1]3p_y(~1A_2) state has C_s symmetry.The energy ordering of the three domponents of the 3p Rydberg states is found to be 3p_x<3p_y<3P_z,in agreement iwth a previous theoretical prediction using the equation-of-motion coupled-cluster singles and doubles polarized basis set methods and a first-principles vibronic model similation.Excitations of the vibrational modes of b_1(e.g.,C=C=O out-of-plane bending,CH_2 or CD_2 wagging) and b_2 symmetries (e.g.,C=C=O in-plane bending) are observed in several Rydberg states of CH_2CO and CD_2CO.
机译：利用双光子共振增强多光子电离光谱技术，对54000-72000 cm〜-1光谱范围内CH_2CO和CD_2CO的Rydberg态进行了重新研究，提高了分辨率和灵敏度，从而可以鉴定比以前的工作更多的Rydbery态。在对旋转结构和量子缺陷进行分析并与理论计算结果进行比较后，转换为具有基态离子核的3p_z，4p_y，4p_y和5p_y，三个分量o 4d和两个分量4f Rydberg态（AntiX〜2B_1）的识别。重新定义了几个跃迁。振动波数表明，[AntiX〜2B_1] 3p_y（〜1A_2）状态的几何形状与对应的阳离子在其地面电子状态下几乎相同，C_2v对称性，而[AntiX〜2B_1] 3p_y（〜1A_2）态的对称性与中性分子和阳离子在其基态时的显着不同，这与先前的量子化学原理一致表示[AntiX〜2B_1] 3p_y（〜1A_2）态具有C_s对称性。发现3p Rydberg态的三个主成分的能级为3p_x <3p_y <3P_z，与先前的理论预测一致b_1振动模式的激发（例如，C = C = O面外弯曲，CH_2或CD_2）;运动方程耦合簇单双精度偏振基集方法和第一性原理振动模型相似性。在CH_2CO和CD_2CO的几种Rydberg态中观察到b对称和b_2对称（例如，C = C = O面内弯曲）。

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