氘分子三重电子态振子能级的最佳值
Optimal values of rovibronic energy levels for triplet electronic states of molecular deuterium
摘要：
通过对不同作者在发射、吸收、激光和抗交叉光谱实验中所研究的三重态-三重态振子跃迁的全部波数的统计分析，得到了$D_2$的35个三重态振子能级的最佳值。我们使用了一种新的分析方法（Lavrov，Ryazanov，JETP Letters，2005），该方法不需要任何\it，关于分子结构的先验\rm假设仅基于两个基本原则：Rydberg-Ritz和极大似然。该方法提供了一个机会，以获得独立于原始论文中提出的实验波数的不确定性的RMS估计。从3822个公布的波数值中发现234个是假的，而剩余的数据集可以被分成20个均匀精确数据的子集（样本），这些数据在样本内具有接近正态分布的随机误差。本文对125条可疑谱线进行了新的实验波数测定。从由3713个波数值（3588个旧波数和125个新波数）组成的实验数据组中获得了旋振能级的最佳值。通过对具有$N$的奇数和偶数值的$a^3Σ_g^+$、$v = 0$、$N = 0 ÷18$旋振电子能级的最小二乘分析，发现了邻氘和仲氘能级之间的未知位移。所有的能级都是相对于$a^3Σ_g^+$电子态的最低振动-转动能级（$v = 0$，$N = 0$）获得的，并与经验测定的标准偏差一起以表格形式呈现。新的能级值与文献中的能级值有很大不同。
英文摘要：
Optimal set of 1050 rovibronic energy levels for 35 triplet electronic states of $D_2$ has been obtained by means of a statistical analysis of all available wavenumbers of triplet-triplet rovibronic transitions studied in emission, absorption, laser and anticrossing spectroscopic experiments of various authors. We used a new method of the analysis (Lavrov, Ryazanov, JETP Letters, 2005), which does not need any \it a priory \rm assumptions concerning the molecular structure being based on only two fundamental principles: Rydberg-Ritz and maximum likelihood. The method provides the opportunity to obtain the RMS estimates for uncertainties of the experimental wavenumbers independent from those presented in original papers. 234 from 3822 published wavenumber values were found to be spurious, while the remaining set of the data may be divided into 20 subsets (samples) of uniformly precise data having close to normal distributions of random errors within the samples. New experimental wavenumber values of 125 questionable lines were obtained in the present work. Optimal values of the rovibronic levels were obtained from the experimental data set consisting of 3713 wavenumber values (3588 old and 125 new). The unknown shift between levels of ortho- and para- deuterium was found by least squares analysis of the $a^3Σ_g^+$, $v = 0$, $N = 0 ÷18$ rovibronic levels with odd and even values of $N$. All the energy levels were obtained relative to the lowest vibro-rotational level ($v = 0$, $N = 0$) of the $a^3Σ_g^+$ electronic state, and presented in tabular form together with the standard deviations of the empirical determination. New energy level values differ significantly from those available in literature.
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