Ulenikov Oleg, Bekhtereva Elena, Gromova Olga, Sidko Sergei, Bauerecker Sigurd
Research School of High-Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia.
Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, D-38106 Braunschweig, Germany.
Int J Mol Sci. 2025 Jan 14;26(2):658. doi: 10.3390/ijms26020658.
A new method for the precise semiempirical determination of the basic parameters (structural parameters and parameters of the intramolecular potential energy surface, PES) of a molecule on the basis of highly accurate experimental data from the microwave and submillimeter-wave regions is suggested. The options and advantages of this method in comparison with the other methods of molecular PES determination are discussed using a diatomic molecule as an appropriate illustration. The HCl molecule is exploited as a suitable example. It is shown with this example that the use of a very limited number (ten for HCl and five for DCl) of submillimeter-wave line positions allows one to determine the values of the equilibrium rotational parameter, harmonic frequency, and anharmonic coefficients of the third, fourth, and fifth order with accuracy of 0.01%, 0.01%, 0.01%, 2.1%, and 10.1%, respectively, in comparison with the analogous results obtained from extensive infrared studies.
提出了一种基于微波和亚毫米波区域高精度实验数据精确半经验确定分子基本参数（结构参数和分子内势能面参数，PES）的新方法。以双原子分子为例，讨论了该方法与其他分子PES确定方法相比的选项和优势。以HCl分子作为合适的例子。通过这个例子表明，使用非常有限数量（HCl为十个，DCl为五个）的亚毫米波谱线位置，与从广泛的红外研究获得的类似结果相比，能够分别以0.01%、0.01%、0.01%、2.1%和10.1%的精度确定平衡转动参数、谐波频率以及三阶、四阶和五阶非谐系数的值。
