A Method for the Precise Determination of the Intramolecular Potential Energy Surface on the Basis of Microwave and Submillimeter-Wave Spectra: Diatomic Molecules as a Relevant Illustration; International Journal of Molecular Sciences; Vol. 26, iss. 2

A Method for the Precise Determination of the Intramolecular Potential Energy Surface on the Basis of Microwave and Submillimeter-Wave Spectra: Diatomic Molecules as a Relevant Illustration; International Journal of Molecular Sciences; Vol. 26, iss. 2

التفاصيل البيبلوغرافية
Parent link:International Journal of Molecular Sciences.— .— Basel: MDPI AG
Vol. 26, iss. 2.— 2025.— Article number 658, 12 p.
مؤلفون آخرون: Ulenekov (Ulenikov) O. N. Oleg Nikolaevich, Bekhtereva E. S. Elena Sergeevna, Gromova O. V. Olga Vasilievna, Sidko S. S. Sergey Sergeevich, Bauerecker (Bauerekker) Z. (S.) H. Zigurd (Sigurd) Hermann
الملخص:Title screen
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 H35Cl and five for D35Cl) 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
Текстовый файл
اللغة:الإنجليزية
منشور في: 2025
الموضوعات:
intramolecular potential energy surface
diatomic molecule
basic parameters of HCl molecule
электронный ресурс
труды учёных ТПУ
الوصول للمادة أونلاين:https://doi.org/10.3390/ijms26020658
التنسيق: الكتروني فصل الكتاب
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=678362

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