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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Infrared Absorption Spectra of Jahn?Teller Systems: Application to the Transition-Metal Trifluorides MnF_3 and NiF_3
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Infrared Absorption Spectra of Jahn?Teller Systems: Application to the Transition-Metal Trifluorides MnF_3 and NiF_3

机译：Jahn？Teller系统的红外吸收光谱：在过渡金属三氟化物MnF_3和NiF_3中的应用

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摘要

The theory for the calculation of vibronic absorption spectra within a Jahn?Teller (JT) active electronic state from first principles has been developed. The infrared absorption spectra of the ~5E′ ground state, the lowlying ~5E″ excited state of MnF_3, and the ~4E′ state of NiF_3 have been computed and analyzed. Dipole moment derivatives have been determined by a linearplus- quadratic expansion of nuclear dipole moment functions in the JT-active coordinates. Electronic transition dipole moments have been taken into account in the Condon approximation in the diabatic representation. The initial and final vibronic states have been expanded in a product of diabatic electronic states and vibrational basis functions. The effect of spin?orbit coupling on the vibronic infrared spectra of these molecules in their JT-active electronic states has been investigated, by employing the Breit?Pauli spin? orbit operator. The effect of temperature on the vibronic infrared spectra has also been explored. These results represent the first theoretical study of vibronic infrared spectra of JT-active states in transition metal compounds.
机译：从第一原理出发，已经开发出用于在Jahn？Teller（JT）有源电子态中计算振动吸收光谱的理论。计算并分析了〜5E'基态，MnF_3的最低〜5E''激发态和NiF_3的〜4E'态的红外吸收光谱。偶极矩导数已通过JT活动坐标中核偶极矩函数的线性加-二次展开确定。在非绝热表示中的Condon近似中已经考虑了电子跃迁偶极矩。初始和最终振动状态已在非绝热电子状态和振动基函数的乘积中得到扩展。通过使用Breit？Pauli自旋，研究了自旋轨道耦合对这些分子处于JT活性电子态的电子红外光谱的影响。轨道算子。还研究了温度对振动红外光谱的影响。这些结果代表了过渡金属化合物中JT活性态的振动红外光谱的首次理论研究。

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