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Magnetic dipole and quadrupole transitions in the v2+v3 vibrational band of carbon dioxideстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Автор: Chistikov Daniil N.
- Журнал: Journal of Chemical Physics
- Том: 158
- Номер: 13
- Год издания: 2023
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 134307
- DOI: 10.1063/5.0144201
- Аннотация: This paper aims at the theoretical study of the CO2 magnetic-dipole ν2 + ν3 rovibrational absorption band that was recently detected in theMartian atmosphere. Specific characteristics of the magnetic dipole operator are carefully examined. Our evaluation of the magnetic-dipoleline intensities is based on the variational calculations and the use of molecular properties is determined through specially performed ab initioquantum chemical calculations. The comparison of our simulated magnetic-dipole spectrum with available laboratory taken data also requiresthe knowledge of line intensities in the quadrupole band, which partially overlaps with that magnetic-dipole. Quadrupole intensities, oncereconsidered, are permitted to correct previously reported values of the integrated intensity as well as the intensity of selected branches.The sum of our calculated magnetic-dipole and quadrupole rovibrational lines is shown to be in good agreement with both sets of presentlyavailable data from FTIR and OFCEAS laboratory observations.
- Добавил в систему: Чистиков Даниил Николаевич
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