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首页> 外文期刊>The Journal of Chemical Physics >Rovibronically selected and resolved two-color laser photoionization and photoelectron study of cobalt carbide cation
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Rovibronically selected and resolved two-color laser photoionization and photoelectron study of cobalt carbide cation

机译：用电子振动选择并解析碳化钴阳离子的双色激光光电离和光电子研究

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We have conducted a two-color visible-ultraviolet (VIS-UV) resonance-enhanced laser photoionization efficiency and pulsed field ionization-photoelectron (PFI-PE) study of gaseous cobalt carbide (CoC) near its ionization onset in the total energy range of 61 200-64 510 cm~(-1). The cold gaseous CoC sample was prepared by a laser ablation supersonically cooled beam source. By exciting CoC molecules thus generated to single N′ rotational levels of the intermediate CoC*(~2Σ ~+; v′) state using a VIS dye laser prior to UV laser photoionization, we have obtained N~+ rotationally resolved PFI-PE spectra for the CoC~+(X~1Σ~+; v~+ = 0 and 1) ion vibrational bands free from interference by impurity species except Co atoms produced in the ablation source. The rotationally selected and resolved PFI-PE spectra have made possible unambiguous rotational assignments, yielding accurate values for the adiabatic ionization energy of CoC(X ~2Σ~+), IE(CoC) = 62 384.3 ± 0.6 cm ~(-1) (7.73467 ± 0.00007 eV), the vibrational frequency ω_e ~+ = 985.6 ± 0.6 cm~(-1), the anharmonicity constant ω_e ~+χ_e ~+ = 6.3 ± 0.6 cm~(-1), the rotational constants (B_e ~+ = 0.7196 ± 0.0005 cm~(-1), α_e ~+ = 0.0056 ± 0.0008 cm~(-1)), and the equilibrium bond length r_e ~+ = 1.534 ? for CoC~+(X~1Σ~+). The observation of the N ~+ = 0 level in the PFI-PE measurement indicates that the CoC ~+ ground state is of ~1Σ~+ symmetry. Large ΔN~+ = N~+ - N′ changes up to 6 are observed for the photoionization transitions CoC~+(X~1Σ ~+; v~+ = 0-2; N~+) ← CoC*(~2Σ~+; v′; N′ = 6, 7, 8, and 9). The highly precise energetic and spectroscopic data obtained in the present study have served as a benchmark for testing theoretical predictions based on state-of-the-art ab initio quantum calculations at the CCSDTQ/CBS level of theory as presented in the companion article.
机译：我们已经对气态碳化钴（CoC）在其总能量范围内的电离起始附近进行了双色可见紫外（VIS-UV）共振增强的激光光电离效率和脉冲场电离光电子（PFI-PE）研究。 61 200-64 510厘米〜（-1）。通过激光烧蚀超声冷却束源制备冷气态CoC样品。通过在紫外激光光电离之前使用VIS染料激光器将如此生成的CoC分子激发到中间CoC *（〜2Σ〜+; v'）状态的单个N'旋转能级，我们获得了N〜+旋转分辨的PFI-PE光谱对于CoC〜+（X〜1Σ〜+; v〜+ = 0和1）的离子振动带，除了在烧蚀源中产生的Co原子外，不受杂质种类的干扰。旋转选择和解析的PFI-PE光谱使明确的旋转分配成为可能，从而得出CoC（X〜2Σ〜+），IE（CoC）= 62 384.3±0.6 cm〜（-1）的绝热电离能的准确值7.73467±0.00007 eV），振动频率ω_e〜+ = 985.6±0.6 cm〜（-1），非谐波常数ω_e〜+χ_e〜+ = 6.3±0.6 cm〜（-1），旋转常数（B_e〜+ ＝ 0.7196±0.0005cm〜（-1），α_e〜+ ＝ 0.0056±0.0008cm〜（-1）），平衡键长r_e〜+ ＝1.534≤α＝ 0.034cm-1（-1）。适用于CoC〜+（X〜1Σ〜+）。在PFI-PE测量中观察到N〜+ = 0的水平表明CoC〜+基态具有〜1Σ〜+对称性。 ΔN〜+ = N〜+大-对于光电离跃迁CoC〜+（X〜1Σ〜+; v〜+ = 0-2; N〜+）←CoC *（〜2Σ〜 +; v'; N'= 6、7、8和9）。本研究中获得的高度精确的能量和光谱数据已成为测试CCSDTQ / CBS理论水平上从头开始的从头量子计算的理论预测的基准，如随附文章所述。

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