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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Spin-orbit and vibronic coupling in the ionic ground state of iodoacetylene from a rotationally resolved photoelectron spectrum
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Spin-orbit and vibronic coupling in the ionic ground state of iodoacetylene from a rotationally resolved photoelectron spectrum

机译：碘乙炔离子基态自旋轨道和振动耦合的旋转分辨光电子能谱

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摘要

The X~(+2)Π ← X ~1Σ~+ photoionizing transition of iodoacetylene (HC_2I) has been investigated by pulsed-field-ionization zero-kinetic-energy (PFI-ZEKE) photoelectron spectroscopy. The resolution of the rotational structure of the spectra and its analysis provided information on the structure of the HC _2I~+ cation and the photoionization dynamics of HC _2I. In the ground electronic ~2Π state, the HC _2I~+ cation is found to be linear and subject to a strong spin-orbit coupling. The first adiabatic ionization energy of HC_2I and the spin-orbit splitting of the X~(+2)Π ground state of HC _2I~+ were determined to be E_I(HC _2I)/hc = 78296.5(2) cm~(-1) and Δν? _(SO) = 3257(1) cm~(-1), respectively. The large spin-orbit interaction almost entirely masks the Renner-Teller effect, which is only detectable through the observation of the nominally forbidden transition to the first excited level (5~1) of the HCC-I bending mode ν_5. The interaction of ～2 cm~(-1) observed between the 5~1 levels of ~2Σ_(1/2) and ~2Δ _(5/2) symmetry is attributed to a vibronic interaction with the B ~2Σ~+ electronic state of HC_2I~+. The spin-orbit energy level structure of tri- and tetra-atomic molecules subject to the Renner-Teller effect and spin-orbit coupling is discussed for the two limiting cases where the spin-orbit-coupling constant is much smaller and much larger than the bending-mode frequencies.
机译：通过脉冲场电离零动能（PFI-ZEKE）光电子能谱研究了碘乙炔（HC_2I）的X〜（+2）Π←X〜1Σ〜+光电离跃迁。光谱旋转结构的解析及其分析为HC _2I〜+阳离子的结构和HC _2I的光电离动力学提供了信息。在基态电子〜2Π状态下，发现HC _2I〜+阳离子是线性的并且具有很强的自旋轨道耦合。 HC_2I的第一绝热电离能和HC_2I〜+的X〜（+2）Π基态的自旋轨道分裂确定为E_I（HC _2I）/ hc = 78296.5（2）cm〜（-1 ）和Δν？ _（SO）分别为3257（1）cm〜（-1）。大的自旋轨道相互作用几乎完全掩盖了Renner-Teller效应，这只能通过观察到HCC-1弯曲模式ν_5的名义上禁止的跃迁到第一激发能级（5〜1）来检测。在〜2Σ_（1/2）和〜2Δ_（5/2）对称的5〜1个水平之间观察到的〜2 cm〜（-1）的相互作用归因于与B〜2Σ〜+电子的振动相互作用HC_2I〜+的状态。对三种有限情况下自旋轨道耦合常数远小于且自旋轨道耦合常数大的两种极限情况，讨论了受到Renner-Teller效应和自旋轨道耦合影响的三原子和四原子分子的自旋轨道能级结构。弯曲模式频率。

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