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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >High Resolution Pulsed Field Ionization-Photoelectron Bands for CS_2~+((A-tilder)~2∏_u): An Experimental and Theoretical Study
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High Resolution Pulsed Field Ionization-Photoelectron Bands for CS_2~+((A-tilder)~2∏_u): An Experimental and Theoretical Study

机译：CS_2〜+（（A-tilder）〜2∏_u）的高分辨率脉冲场电离光电子能带：实验和理论研究

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摘要

The vacuum ultraviolet pulsed field ionization-photoelectron (PFI-PE) spectra for CS_2 were measured in the full energy range of 12.6-13.5 eV, revealing complex vibronic band structures for the CS_2~+((A-tilder)~2∏_u) state. Three-dimensional potential energy functions (PEFs) for CS_2~+((A-tilder)~2∏_u) were also generated theoretically using the complete active space self-consistent field and internally contracted multireference configuration interaction methods. Using these PEFs, the harmonic frequencies, anharmonic constants, and Renner-Teller rovibronic energy levels for CS_2~+((A-tilder)~2∏_u) were calculated variationally. Many Fermi polyads have been identified in the rovibronic states of CS_2~+((A-tilder)~2∏_u). Using present theoretical and available optical data, we assigned most of the PFI-PE rovibronic bands due to excitation of the v_1~+ (symmetric stretching), v_2~+ (bending), and v_3~+ (asymmetric stretching) modes for CS_2~+((A-tilder)~2∏_2). The simulation of rotational contours resolved in the highresolution PFI-PE bands for CS_2~+((A-tilder)~2∏_2); v_1~+ = 0 - 3, v_2~+ = 0,2, v_3 = 0) provided accurate ionization energies for the formation of these states from CS_2((X-tilder)~1∑_g~+).
机译：在12.6-13.5 eV的整个能量范围内测量了CS_2的真空紫外脉冲场电离-光电子（PFI-PE）光谱，揭示了CS_2〜+（（A-tilder）〜2∏_u）的复杂振动带结构。州。理论上，还使用完整的活动空间自洽场和内部收缩的多参考配置相互作用方法生成了CS_2〜+（（A-tilder）〜2∏_u）的三维势能函数（PEF）。利用这些PEFs，分别计算出CS_2〜+（（A-tilder）〜2∏_u）的谐波频率，非谐常数和Renner-Teller转子振动能级。在CS_2〜+（（A-tilder）〜2∏_u）的振子状态下已鉴定出许多费米多态。使用目前的理论和可用光学数据，由于CS_2〜的v_1〜+（对称拉伸），v_2〜+（弯曲）和v_3〜+（非对称拉伸）模式的激发，我们分配了大多数PFI-PE振动电子带。 +（（A-tilder）〜2∏_2）。在CS_2〜+（（A-tilder）〜2∏_2）的高分辨率PFI-PE波段中解析旋转轮廓的仿真; v_1〜+ = 0-3，v_2〜+ = 0,2，v_3 = 0）为从CS_2（（X-tilder）〜1∑_g〜+）形成这些态提供了精确的电离能。

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