Abstract Gas phase emission spectra of the hitherto unknown radicals NaTe and KTe have been measured in the NIR range with a Fourier-transform spectrometer. The emissions were observed from a fast-flow system in which tellurium vapor in argon carrier gas was passed through a microwave discharge and mixed with sodium or potassium vapor in an observation tube. Excitation of the radicals mostly occurred by near-resonant E-E energy exchange from added metastable oxygen O2(a1Δg). Like for the previously studied LiTe molecule, for both radicals two systems of blue-degraded bands were measured in the range 4500–8500 cm−1. They were assigned to the transitions A2Σ+(A1/2) → X12Π3/2(X13/2) and A2Σ+(A1/2) → X22Π 1/2(X21/2). For all four subsystems vibrational analyses were performed which yielded ground state splittings of 2265.39(13) cm−1 (NaTe) and 1544.19(11) cm−1 (KTe) as well as A2Σ+ state energies of 7935.98(9) cm−1 (NaTe) and 6404.71(11) cm−1 (KTe) and vibrational constants of the X13/2, X21/2 and A1/2 states of both molecules. The 0-0 bands of both sub-transitions of NaTe were measured at high spectral resolution and rotationally analyzed. In order to aid in the analysis of the experimental data, a series of relativistic configuration interaction calculations has been carried out to obtain potential curves for the low-lying states of NaTe and KTe and also electric dipole transition moments connecting them.

中文翻译：

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NaTe 和 KTe 的 FTIR 光谱以及这些分子的电子结构的从头计算

摘要 迄今为止未知的自由基 NaTe 和 KTe 的气相发射光谱已在近红外范围内用傅立叶变换光谱仪进行了测量。排放是从快速流动系统中观察到的，其中氩气载气中的碲蒸气通过微波放电并在观察管中与钠或钾蒸气混合。自由基的激发主要通过来自添加的亚稳态氧 O2(a1Δg) 的近共振 EE 能量交换发生。与之前研究的 LiTe 分子一样，对于两个自由基，在 4500-8500 cm-1 范围内测量了两个蓝色降解带系统。它们被分配到转换 A2Σ+(A1/2) → X12Π3/2(X13/2) 和 A2Σ+(A1/2) → X22Π 1/2(X21/2)。对所有四个子系统进行了振动分析，产生了 2265.39(13) cm-1 (NaTe) 和 1544 的基态分裂。19(11) cm−1 (KTe) 以及 7935.98(9) cm−1 (NaTe) 和 6404.71(11) cm−1 (KTe) 的 A2Σ+ 态能以及 X13/2、X21/ 的振动常数两个分子的 2 和 A1/2 状态。在高光谱分辨率下测量 NaTe 的两个亚跃迁的 0-0 带并进行旋转分析。为了帮助分析实验数据，进行了一系列相对论构型相互作用计算，以获得 NaTe 和 KTe 的低位态的电位曲线以及连接它们的电偶极子跃迁矩。在高光谱分辨率下测量 NaTe 的两个亚跃迁的 0-0 带并进行旋转分析。为了帮助分析实验数据，进行了一系列相对论构型相互作用计算，以获得 NaTe 和 KTe 的低位态的电位曲线以及连接它们的电偶极子跃迁矩。在高光谱分辨率下测量 NaTe 的两个亚跃迁的 0-0 带并进行旋转分析。为了帮助分析实验数据，进行了一系列相对论构型相互作用计算，以获得 NaTe 和 KTe 的低位态的电位曲线以及连接它们的电偶极子跃迁矩。