由波数测定双原子分子的电子振转项
On determination of electronic-vibro-rotational term values of diatomic molecules from measured wavenumbers
摘要：
本文提出了一种由电子-振转谱线波数的实验数据确定电子材料振转项的方法。与现有技术相比，新技术仅基于Rydberg-Ritz原理。它示出了一组之间的链接的一组的旋转振动项的值和一组波数的观察到的旋转振动谱线出现时，三个和更多的不同的电子振动状态是成对连接的辐射跃迁。该方法在几个方面不同于已知技术，即：1）不需要关于分子内部结构的任何假设; 2）不涉及任何中间参数（作为传统技术中的分子常数）; 3）提供了在一阶段优化过程中使用由不同作者和在不同工作中获得的各种带系统的所有可用实验数据的机会; 4）以交互模式提供选择实验值的机会，消除粗略误差，修正谱线的错误识别，并比较各组实验数据以获得相互一致性; 5）不仅允许获得最佳的一组旋转振动项值，还允许获得取决于现有实验数据的数量和质量的误差条。使用这种方法的必要前提是对某些电子-振转辐射跃迁的电子-振转谱线的初步识别。为此，必须使用传统的分子光谱分析方法。
英文摘要：
A method is proposed for determining rovibronic term values of diatomics from experimental data on the wavenumbers of electronic-vibro-rotational spectral lines. In contrast to existing techniques, the new one is based on the Rydberg-Ritz principle only. It is shown that a link between a set of rovibronic term values and a set of wavenumbers of observed rovibronic spectral lines appears when three and more different electronic-vibrational states are pairwise-connected by radiative transitions. The method differs from known techniques in several aspects, namely, it: 1) doesn't need any assumptions concerning an internal structure of a molecule; 2) doesn't involve any intermediate parameters (as molecular constants in traditional techniques); 3) gives an opportunity to use in one-stage optimization procedure all available experimental data obtained for various band systems, by various authors, and in various works; 4) provides in an interactive mode the opportunity to select the experimental values, eliminating rough errors, to revise wrong identifications of spectral lines and to compare various sets of experimental data for mutual consistency; 5) allows to obtain not only an optimal set of rovibronic term values, but also the error bars depending on quantity and quality of existing experimental data. Necessary precondition for use of this method is a preliminary identification of electronic-vibro-rotational lines to certain electronic-vibro-rotational radiative transitions. For this purpose one has to use traditional methods of the analysis of molecular spectra.
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