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Ab initio relativistic treatment of the a3Π−X1Σ+, a′3Σ+−X1Σ+ and A1Π−X1Σ+ systems of the CO molecule†статья Исследовательская статья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 января 2022 г.
- Авторы: Mosyagin N.S., Oleynichenko A.V., Zaitsevskii A., Kudrin A.V., Pazyuk E.A., Stolyarov A.V.
- Журнал: Journal of Quantitative Spectroscopy and Radiative Transfer
- Том: 263
- Номер: March
- Год издания: 2021
- Издательство: Pergamon Press Ltd.
- Местоположение издательства: United Kingdom
- Номер статьи: 107532
- DOI: 10.1016/j.jqsrt.2021.107532
- Аннотация: The spin-forbidden $a^3\Pi - X^1\Sigma^+$, $a^{\prime 3}\Sigma^+ - X^1\Sigma^+$ and spin-allowed $A^1\Pi - X^1\Sigma^+$ electronic transitions dipole moments of carbon monoxide have been \emph{ab initio} studied in the framework of multi-reference Fock space coupled cluster method conjugated with the finite-field approach and the generalized relativistic pseudo-potential model for the effective introducing the relativity in all-electron correlation treatment. Radiative lifetimes, $\tau_i(v^{\prime},J^{\prime})$, of the upper $i\in [a^3\Pi,A^1\Pi]$ states were evaluated as a function of vibrational, $v^{\prime}$, and rotational, $J^{\prime}$, quantum numbers. The theoretical lifetimes of the singlet $A^1\Pi$ state, $\tau_A$, profoundly increase as the $J^{\prime}$-value increases. The $\tau_a$-values derived for the triplet $a^3\Pi_1(0,1)$ and $a^3\Pi_2(0,2)$ states at the highest level of computation were found to be 2.59 and 142 $ms$, which are near perfect agreement with their best experimental counterparts (J.J. Gilijamse, \emph{at al}., J. Chem. Phys., \textbf{127}, 221102 (2007)). The intercombination $a-X$, $a^{\prime}-X$ transition probabilities were numerically proved to be proportional to $\alpha^2$, where $\alpha=e^2/\hbar c$ is the fine structure constant.
- Добавил в систему: Столяров Андрей Владиславович
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