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

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Parent link:	International Journal of Molecular Sciences.— .— Basel: MDPI AG Vol. 26, iss. 2.— 2025.— Article number 658, 12 p.
Tác giả khác:	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
Tóm tắt:	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
Ngôn ngữ:	Tiếng Anh
Được phát hành:	2025
Những chủ đề:	intramolecular potential energy surface diatomic molecule basic parameters of HCl molecule электронный ресурс труды учёных ТПУ
Truy cập trực tuyến:	https://doi.org/10.3390/ijms26020658
Định dạng:	Điện tử Chương của sách
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=678362

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