Rodriguez Arianna, Vadachkoria Sophia, Evangelista Francesco A, Heaven Michael C
Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States.
J Phys Chem A. 2025 Feb 27;129(8):2041-2048. doi: 10.1021/acs.jpca.4c08565. Epub 2025 Feb 13.
Electronic spectra for CuBe were recorded using resonantly enhanced one-color, two-photon ionization techniques. Several vibronic progressions were observed, permitting characterization of the 4Σ, 5Σ, 3Π and 4Π excited states. Rotational resolution was achieved for a few bands, permitting determination of the ground state rotational constant. Attempts to record laser-induced fluorescence or two-color ionization spectra were unsuccessful. This was attributed to predissociation of the excited states. Density functional theory and electronic structure calculations were used to facilitate assignment of the observed states. Potential energy curves obtained from these calculations indicated that states arising from the Cu(3d4s) + Be(2s) dissociation asymptote were well-positioned to cause predissociation of the observed states.
使用共振增强单色双光子电离技术记录了CuBe的电子光谱。观察到了几个振转跃迁序列，从而能够对4Σ、5Σ、3Π和4Π激发态进行表征。对一些谱带实现了转动分辨，从而能够确定基态转动常数。记录激光诱导荧光或双色电离光谱的尝试未成功。这归因于激发态的预解离。使用密度泛函理论和电子结构计算来辅助对观察到的态进行归属。从这些计算中获得的势能曲线表明，由Cu(3d4s) + Be(2s)解离渐近线产生的态很可能导致观察到的态发生预解离。
