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Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces (Record no. 422239)
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| 000 -Маркер записи | |
|---|---|
| Контрольное поле постоянной длины | 03266nab a2200313 c 4500 |
| 001 - Контрольный номер | |
| Контрольное поле | vtls000569502 |
| 005 - Дата корректировки | |
| Контрольное поле | 20210907031653.0 |
| 007 - Кодируемые данные (физ. описан.) | |
| Контрольное поле постоянной длины | cr | |
| 008 - Кодируемые данные | |
| Контрольное поле постоянной длины | 170407|2015 enk s a eng|dd |
| 024 7# - Прочие стандартные номера | |
| Стандартный номер | 10.1016/j.jqsrt.2015.06.009 |
| Источник номера | doi |
| 035 ## - Системный контрольный номер | |
| Системный контрольный номер | to000569502 |
| 040 ## - Источник каталогиз. | |
| Служба первич. каталог. | RU-ToGU |
| Код языка каталог. | rus |
| Служба, преобразующая запись | RU-ToGU |
| 100 1# - Автор | |
| Автор | Rey, Michaël |
| 9 (RLIN) | 112225 |
| 245 10 - Заглавие | |
| Заглавие | Convergence of normal mode variational calculations of methane spectra: Theoretical linelist in the icosad range computed from potential energy and dipole moment surfaces |
| Ответственность | M. Rey, A. V. Nikitin, V. G. Tyuterev |
| 504 ## - Библиография | |
| Библиография | Библиогр.: 47 назв. |
| 520 3# - Аннотация | |
| Аннотация | Accurate basis set convergence of first-principles predictions of rotationally resolved spectra at high energy range is a common challenging issue for variational methods. In this paper, a detailed convergence study for the methane spectra is presented both for vibrational and rotational degrees of freedom as well as for intensities. For this purpose, we use our previously reported nine-dimensional potential energy and dipole moment surfaces of the methane molecule [Nikitin et al. Chem Phys Lett 2011;501:179–86; 2013;565:5–11]. Vibration–rotation calculations were carried out using variational normal mode approach with a full account of the Td symmetry. The aim was to obtain accurate theoretical methane line lists for the wavenumber range beyond currently available spectra analyses. The focus of this paper is the complicated icosad range (6280–7900 cm−1) containing 20 bands and 134 sub-bands where over 90% of experimental lines still remain unassigned. We provide variational line lists converged to a “spectroscopic precision” for icosad transitions for T=80 K and T=296 K. The first one contains 70 300 lines and the second one 286 170 lines with the intensity cut-off View the MathML source10−29cm−1/(moleculecm−2) with Jmax=18. An average error in line positions of theoretical predictions up to J=15 is estimated as 0.2–0.5 cm−1 from the comparisons with currently analyzed bands. Ab initio line strength calculations give the integrated intensity View the MathML source4.37×10−20cm−1/(moleculecm−2) at T=80 K for the sum of all icosad bands. This is to be compared to the integrated intensity View the MathML source4.36×10−20cm−1/(moleculecm−2) of the experimental icosad line list recorded in Grenoble University [Campargue et al., J Mol Spectrosc 2013;291:16–22] using very sensitive laser techniques. The shapes of absorption bands are also in a good qualitative agreement with experimental spectra. |
| 653 ## - Ключевые слова | |
| Ключевые слова | потенциальная энергия |
| 653 ## - Ключевые слова | |
| Ключевые слова | дипольный момент |
| 653 ## - Ключевые слова | |
| Ключевые слова | метан |
| 655 #4 - Термин индексирования — жанр/форма | |
| Жанр/форма | статьи в журналах |
| 9 (RLIN) | 681159 |
| 700 1# - Другие авторы | |
| Другие авторы | Nikitin, Andrei V. |
| 9 (RLIN) | 96598 |
| 700 1# - Другие авторы | |
| Другие авторы | Tyuterev, Vladimir G. |
| 9 (RLIN) | 96138 |
| 773 0# - Источник информации | |
| Название источника | Journal of Quantitative Spectroscopy and Radiative Transfer |
| Место и дата издания | 2015 |
| Прочая информация | Vol. 164. P. 207-220 |
| ISSN | 0022-4073 |
| 852 4# - Местонахождение единицы хранения | |
| Код организации-хранителя | RU-ToGU |
| 856 7# - Электронный адрес документа | |
| URL | <a href="http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569502">http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000569502</a> |
| 908 ## - Параметр входа данных | |
| Параметр входа данных | статья |
| 999 ## - Системные контрольные номера (Koha) | |
| biblionumber (Koha) | 422239 |
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