Ulenikov Oleg N, Bekhtereva Elena S, Gromova Olga V, Belova Anastasia S, Bauerecker Sigurd
Research School of High-Energy Physics, National Research Tomsk Polytechnic University, Tomsk 634050, Russia.
Phys Chem Chem Phys. 2019 Apr 17;21(16):8464-8469. doi: 10.1039/c9cp00750d.
A method is presented which allows one to derive partial pressures of isotopologue molecules in a gaseous mixture under the conditions of rapid isotope exchange. For this purpose, isotopic relations between effective dipole moment parameters of a "parent" molecule and its related isotopically substituted species are derived on the basis of the general isotopic substitution theory. The efficiency of the method is illustrated. The result was derived for the fundamental bands and is valid for any asymmetric top molecule. The discussed general consideration offers the possibility to obtain analogous results both for any overtone as well as combinational bands of any asymmetric top molecule, and (with minor corrections) for any symmetric and/or spherical top molecule. The validity and efficiency of the general results are confirmed by comparison of the general results obtained in the present paper with the experimental results for the H2O/HDO molecules with a deviation of 3 to 4%.
本文提出了一种方法，该方法能使人们在快速同位素交换条件下推导气态混合物中同位素分子的分压。为此，基于一般同位素取代理论，推导了“母体”分子与其相关同位素取代物种的有效偶极矩参数之间的同位素关系。文中说明了该方法的有效性。该结果是针对基频带得出的，对任何不对称陀螺分子均有效。所讨论的一般考虑为获得任何不对称陀螺分子的任何泛音带以及组合带，以及（经少量修正后）任何对称和/或球形陀螺分子的类似结果提供了可能性。通过将本文获得的一般结果与H2O/HDO分子的实验结果进行比较，确认了一般结果的有效性和效率，偏差为3%至4%。
