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
| Parent link: | International Journal of Molecular Sciences.— .— Basel: MDPI AG Vol. 26, iss. 2.— 2025.— Article number 658, 12 p. |
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| Other Authors: | , , , , |
| Summary: | 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 |
| Language: | English |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://doi.org/10.3390/ijms26020658 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=678362 |
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| 200 | 1 | |a 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 |f Oleg Ulenikov, Elena Bekhtereva, Olga Gromova [et al.] | |
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| 330 | |a 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 | ||
| 336 | |a Текстовый файл | ||
| 461 | 1 | |t International Journal of Molecular Sciences |c Basel |n MDPI AG | |
| 463 | 1 | |t Vol. 26, iss. 2 |d 2025 |v Article number 658, 12 p. | |
| 610 | 1 | |a intramolecular potential energy surface | |
| 610 | 1 | |a diatomic molecule | |
| 610 | 1 | |a basic parameters of HCl molecule | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
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| 701 | 1 | |a Bekhtereva |b E. S. |c physicist |c Professor of Tomsk Polytechnic University, Doctor of physical and mathematical sciences |f 1974- |g Elena Sergeevna |9 17851 | |
| 701 | 1 | |a Gromova |b O. V. |c physicist |c Professor of Tomsk Polytechnic University, Candidate of physical and mathematical sciences |f 1982- |g Olga Vasilievna |9 17839 | |
| 701 | 1 | |a Sidko |b S. S. |c physicist |c Engineer of Tomsk Polytechnic University |f 2002- |g Sergey Sergeevich |9 88702 | |
| 701 | 1 | |a Bauerecker (Bauerekker) |b Z. (S.) H. |c physicist |c Junior researcher at Tomsk Polytechnic University |f 1960- |g Zigurd (Sigurd) Hermann |9 20429 | |
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