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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE)
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A Study of H2O2 with Threshold Photoelectron Spectroscopy (TPES) and Electronic Structure Calculations: Redetermination of the First Adiabatic Ionization Energy (AIE)

机译：用阈值光电子能谱（TPES）和电子结构计算研究H2O2：重新确定第一绝热电离能（AIE）

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摘要

In this work, hydrogen peroxide has been studied with threshold photoelectron (TPE) spectroscopy and photoelectron (PE) spectroscopy. The TPE spectrum has been recorded in the 10.0-21.0 eV ionization energy region, and the PE spectrum has been recorded at 21.22 eV photon energy. Five bands have been observed which have been assigned on the basis of UCCSD(T)-F12/VQZ-F12 and IP-EOM CCSD calculations. Vibrational structure has only been resolved in the TPE spectrum of the first band, associated with the (X) over tilde (2)Bg H2O2+ <- (X) over tilde (1)A H2O2 ionization, on its low energy side. This structure is assigned with the help of harmonic Franck-Condon factor calculations that use the UCCSD(T)-F12a/VQZ-F12 computed adiabatic ionization energy (AIE), and UCCSD(T)-F12a/VQZ-F12 computed equilibrium geometric parameters and harmonic vibrational frequencies for the H2O2 (X) over tilde (1)A state and the H2O2 (X) over tilde (2)Bg state. These calculations show that the main vibrational structure on the leading edge of the first TPE band is in the O-O stretching mode (omega(3)) and the HOOH deformation mode (omega(4)), and comparison of the simulated spectrum to the experimental spectrum gives the first AIE of H2O2 as (10.685 +/- 0.005) eV and omega(4) = (850 +/- 30) and omega(3) = (1340 +/- 30) cm(-1) in the (X) over tilde (2)Bg state of H2O2+. Contributions from ionization of vibrationally excited levels in the torsion mode have been identified in the TPE spectrum of the first band and the need for a vibrationally resolved TPE spectrum from vibrationally cooled molecules, as well as higher level Franck-Condon factors than performed in this work, is emphasized.
机译：在这项工作中，过氧化氢已通过阈值光电子（TPE）光谱和光电子（PE）光谱进行了研究。 TPE光谱已记录在10.0-21.0 eV电离能区域，PE光谱已记录为21.22 eV光子能量。已经观察到五个频带，它们根据UCCSD（T）-F12 / VQZ-F12和IP-EOM CCSD计算分配。振动结构仅在第一个谱带的TPE光谱中得到解析，在低能侧与波浪号（2）Bg H2O2 + <-（X）波浪线（1）A H2O2电离相关。通过使用UCCSD（T）-F12a / VQZ-F12计算的绝热电离能（AIE）和UCCSD（T）-F12a / VQZ-F12计算的平衡几何参数的谐波Franck-Condon因子计算帮助分配此结构和（1）A上方的H2O2（X）和（2）Bg上方的H2O2（X）的谐波振动频率。这些计算表明，第一个TPE频带前沿的主要振动结构处于OO拉伸模式（omega（3））和HOOH变形模式（omega（4）），并且模拟光谱与实验光谱进行了比较。谱图给出了H2O2的第一个AIE为（10.685 +/- 0.005）eV，并且（）中的omega（4）=（850 +/- 30）和omega（3）=（1340 +/- 30）cm（-1） X）超过H2O2 +的代字号（2）Bg状态。在第一个谱带的TPE光谱中已经确定了在扭转模式下振动激发能级的电离产生的贡献，并且需要从振动冷却的分子中获得振动分辨的TPE光谱，以及比这项工作更高水平的Franck-Condon因子强调。

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