同位素异构体$^{13}$C$^{16}$O$_2$和$^{16}$O$^{13}$C$^{18}$O的高温拉曼光谱模拟
High-temperature simulation of the Raman spectra of the isotopologues $^{13}$C$^{16}$O$_2$ and $^{16}$O$^{13}$C$^{18}$O
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中文总结 AI 辅助
该研究基于SU₁(2)×U(3)×SU₂(2)动力学群方法，利用振动波函数模拟了$^{13}$C$^{16}$O₂和$^{16}$O$^{13}$C$^{18}$O的高温拉曼光谱，模拟结果与实验数据吻合良好，验证了模型可靠性。
中文摘要 AI 辅助
近期已有研究报道了同位素异构体$^{13}$C$^{16}$O$_2$和$^{16}$O$^{13}$C$^{18}$O在高温下的实验拉曼光谱；另有研究提出了一种可用于获取大多数同位素异构体振动波函数的可靠方法，该方法基于$SU_1(2)\times U(3)\times SU_2(2)$动力学群，对振动项值的光谱级拟合给出的均方根偏差分别为0.06 cm⁻¹和0.07 cm⁻¹。我们利用所得波函数，在同一代数框架内将平均极化率的跃迁矩表示为曲线坐标的展开式（最高至三次项），以此模拟两种物种的拉曼光谱；同时借助模型提供的模拟结果，分析了可比温度下两种独立实验拉曼光谱的差异。模拟结果与实验数据吻合度极佳，验证了模型的可靠性，且估算的跃迁矩也与实验值一致。
英文摘要
Recently, experimental Raman spectra of the isotopologues $^{13}$C$^{16}$O$_2$ and $^{16}$O$^{13}$C$^{18}$O at high temperature have been reported. Separately, a reliable approach for obtaining vibrational wave functions for most isotopologues has been proposed. These descriptions, based on the $SU_1(2)\times U(3)\times SU_2(2)$ dynamical group, provide spectroscopic-quality fits to vibrational term values with root-mean-square deviations of $0.06$ and $0.07~\mathrm{cm}^{-1}$, respectively. Using the resulting wave functions, we simulate the Raman spectra of both species by evaluating transition moments of the mean polarizability, represented as an expansion in curvilinear coordinates up to cubic terms within the same algebraic framework. The difference of two independent experimental Raman spectra under comparable temperature conditions is analyzed with the help of the simulations provided by our model. The resulting simulations show excellent agreement with experiment, reinforcing the reliability of the model, while the estimated transition moments are also consistent with experimental values.
