On the "expanded local mode" approach applied to the methane molecule: isotopic substitutions CH3D ←CH4 and CHD3 ←CH4; Molecular Physics; Vol. 112, iss. 19
| Parent link: | Molecular Physics: An International Journal at the Interface Between Chemistry and Physics Vol. 112, iss. 19.— 2014.— [P. 2529-2556] |
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| مؤلفون مشاركون: | , |
| مؤلفون آخرون: | , , , , , |
| الملخص: | Title screen Operator perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules are used for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. Several relations between sets of spectroscopic parameters of these molecules are obtained. The ‘expanded local mode’ model and the general isotopic substitution theory are used to estimate the relations between spectroscopic parameters of CH3D and CHD3, on one hand, and with the Td symmetric isotopic species, CH4, on the other hand. Test calculations with the isotopic relations show that even without including prior information about the CH3D and CHD3 species, numerical results of calculations are in a good agreement both with experimental data and with results of ab initio calculations. Режим доступа: по договору с организацией-держателем ресурса |
| اللغة: | الإنجليزية |
| منشور في: |
2014
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| الموضوعات: | |
| الوصول للمادة أونلاين: | http://dx.doi.org/10.1080/00268976.2014.912360 |
| التنسيق: | الكتروني فصل الكتاب |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=640804 |
| الملخص: | Title screen Operator perturbation theory and the symmetry properties of the axially symmetric XYZ3 (C3v) type molecules are used for the determination of the spectroscopic parameters in the form of functions of structural parameters and parameters of the intramolecular potential function. Several relations between sets of spectroscopic parameters of these molecules are obtained. The ‘expanded local mode’ model and the general isotopic substitution theory are used to estimate the relations between spectroscopic parameters of CH3D and CHD3, on one hand, and with the Td symmetric isotopic species, CH4, on the other hand. Test calculations with the isotopic relations show that even without including prior information about the CH3D and CHD3 species, numerical results of calculations are in a good agreement both with experimental data and with results of ab initio calculations. Режим доступа: по договору с организацией-держателем ресурса |
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| DOI: | 10.1080/00268976.2014.912360 |