کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7846051 | 1508605 | 2018 | 38 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Potential energy surface, dipole moment surface and the intensity calculations for the 10 µm, 5 µm and 3 µm bands of ozone
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
طیف سنجی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made at infrared (IR) and ultraviolet (UV) wavelengths. In addition, key O3 IR bands at 10 µm, 5 µm and 3 µm also yield results which differ by a few percent when used for retrievals. These problems stem from the underlying laboratory measurements of the line intensities. Here we use quantum chemical techniques, first principles electronic structure and variational nuclear-motion calculations, to address this problem. A new high-accuracy ab initio dipole moment surface (DMS) is computed. Several spectroscopically-determined potential energy surfaces (PESs) are constructed by fitting to empirical energy levels in the region below 7000 cmâ1 starting from an ab initio PES. Nuclear motion calculations using these new surfaces allow the unambiguous determination of the intensities of 10 µm band transitions, and the computation of the intensities of 10 µm and 5 µm bands within their experimental error. A decrease in intensities within the 3 µm is predicted which appears consistent with atmospheric retrievals. The PES and DMS form a suitable starting point both for the computation of comprehensive ozone line lists and for future calculations of electronic transition intensities.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 210, May 2018, Pages 127-135
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 210, May 2018, Pages 127-135
نویسندگان
Oleg L. Polyansky, Nikolai F. Zobov, Irina I. Mizus, Aleksandra A. Kyuberis, Lorenzo Lodi, Jonathan Tennyson,