Analysis of an 18O and D enhanced water spectrum and new assignments for HD18O and D218O in the near-infrared region (6000–7000cm−1) using newly calculated variational line lists

Down, Michael J.; Tennyson, Jonathan; Orphal, J.; Chelin, P.; Ruth, Albert A.

doi:10.1016/j.jms.2012.09.006

Cited by 17 publications

(7 citation statements)

References 40 publications

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“…This has already been done for H 2 17 O and H 2 18 O, see Part II. Further updates should include the sources which are listed as "new" [64][65][66][67][68][69][70][71][72][73][74][75][76][77][78][79] in Table 1. This list includes data from the Grenoble group [78,79] which was used for H 2 16 O in Part III but also contains information on other isotopologues.…”

Section: Levels and Linesmentioning

confidence: 99%

A database of water transitions from experiment and theory (IUPAC Technical Report)

Tennyson

Bernath

Brown

et al. 2014

Pure and Applied Chemistry

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Abstract:The report and results of an IUPAC Task Group (TG) formed in 2004 on "A Database of Water Transitions from Experiment and Theory" (Project No. 2004-035-1-100) O, are determined from measured transition frequencies. The transition frequencies and energy levels are validated using first-principles nuclear motion computations and the MARVEL (measured active rotational-vibrational energy levels) approach. The extensive data including lines and levels are required for analysis and synthesis of spectra, thermochemical applications, the construction of theoretical models, and the removal of spectral contamination by ubiquitous water lines. These datasets can also be used to assess where measurements are lacking for each isotopologue and to provide accurate frequencies for many yet-to-be measured transitions. The lack of high-quality frequency calibration standards in the near infrared is identified as an issue that has hindered the determination of high-accuracy energy levels at higher frequencies. The generation of spectra using the MARVEL energy levels combined with transition intensities computed using high accuracy ab initio dipole moment surfaces are discussed. A recommendation of the TG is for further work to identify a single, suitable model to represent pressure-(and temperature-) dependent line profiles more accurately than Voigt profiles.

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Section: Levels and Linesmentioning

confidence: 99%

A database of water transitions from experiment and theory (IUPAC Technical Report)

Tennyson

Bernath

Brown

et al. 2014

Pure and Applied Chemistry

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“…Computing transition moments between these ranges is expensive and unnecessary. New input variables have been introduced to avoid this DVR3DRJZ employs an algorithm which relies on solving a Coriolis‐decoupled vibrational problem for each ( J , k ), where k is the projection of the rotational angular momentum onto the chosen body‐fixed z axis and J is the rotational motion quantum number.…”

Section: Triatomic Systemsmentioning

confidence: 99%

The ExoMol project: Software for computing large molecular line lists

Tennyson

Yurchenko

2016

Int J of Quantum Chemistry

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The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as the atmospheres of exoplanets and cool stars. The resulting line list can be huge: many contain 10 billion or more transitions. This software update considers changes made to our programs during the course of the project to allow for such calculations. This update considers three programs: Duo which computed vibronic spectra for diatomics, DVR3D which computes rotation-vibration spectra for triatomics, and TROVE which computes rotation-vibration spectra for general polyatomic systems. Important updates in functionality include the calculation of quasibound (resonance) states and Landé g-factors by Duo and the calculation of resonance states by DVR3D. Significant algorithmic improvements are reported for both DVR3D and TROVE. All three programs are publically available from ccpforge.cse.rl.ac.uk. Future developments are also considered.

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“…Äëÿ ìîëåêóëû HD 18 O ýêñïåðèìåíòàëüíûå èíòåíñèâíîñòè â ñïåêòðàõ îáðàçöîâ, îáîãàùåííûõ äåéòåðèåì è 18 Î, áûëè çàðåãèñòðèðîâàíû â ðàáîòàõ Òîth [15,16] è Down et àl. [17]. Ìikhailenko et àl.…”

Section: îöåíêà òî÷íîñòè âàðèàöèîííûõ ðàñ÷åòîâ èíòåíñèâíîñòåéunclassified

“…âîäÿíîãî ïàðà, îáîãàùåííîãî äåéòåðèåì è 18 Î, áûëè èçìåðåíû â ðàáîòàõ[15] (328 ëèíèé) è[17] (233 ëèíèè). Èíòåíñèâíîñòè èç àíàëèçà ñïåêòðà ñ ïðèðîäíûì ñîäåðaeàíèåì èçîòîïîëîãîâ áûëè ïîëó÷åíû òîëüêî â[18] äëÿ 286 ëèíèé.…”

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Empirical absorption linelists of the HD18O and D218O molecules

2015

AOO

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Ïîñòóïèëà â ðåäàêöèþ 11.03.2015 ã. Íà îñíîâå ýêñïåðèìåíòàëüíûõ óðîâíåé ýíåðãèè, èçâåñòíûõ èç ëèòåðàòóðû, è ab initio èíòåíñèâíîñòåé ïåðåõîäîâ, ïîëó÷åííûõ ñ ïîìîùüþ âàðèàöèîííîãî ðàñ÷åòà, ñîñòàâëåíû äåòàëüíûå è âûñîêîòî÷íûå ñïèñêè ëèíèé ïîãëîùåíèÿ ìîëåêóë HD 18 O è D 2 18 O â äèàïàçîíå 0-9400 ñì-1-òàê íàçûâàåìûå ýìïèðè÷åñêèå ñïèñêè ëèíèé. Öåíòðû ïåðåõîäîâ â ýìïèðè÷åñêèõ ñïèñêàõ îïðåäåëåíû íà óðîâíå äîñòóïíîé ýêñïåðèìåíòàëüíîé òî÷íîñòè è ëó÷øå â ñëó÷àå ñëàáûõ ëèáî íåðàçðåøåííûõ ëèíèé. Ñðåäíÿÿ òî÷íîñòü ðàñ÷åòíûõ èíòåíñèâíîñòåé ñîñòàâëÿåò îêîëî 10%. Ýìïèðè÷åñêèå ñïèñêè ëèíèé ïîãëîùåíèÿ èçîòîïîëîãîâ âîäÿíîãî ïàðà â íàñòîÿùåå âðåìÿ çàìåùàþò íåïîëíûå ëèáî íèçêîòî÷íûå ýêñïåðèìåíòàëüíûå äàííûå â êàíîíè÷åñêèõ ñïåêòðîñêîïè÷åñêèõ áàíêàõ äàííûõ, òàêèõ êàê HITRAN. Êëþ÷åâûå ñëîâà: ýìïèðè÷åñêèå ñïèñêè ëèíèé, êîëåáàòåëüíî-âðàùàòåëüíûå ïåðåõîäû ìîëåêóë HD 18 O è D 2 18 O; empirical linelists, rotational-vibrational transitions of HD 18 O è D 2 18 O.

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Analysis of an 18O and D enhanced water spectrum and new assignments for HD18O and D218O in the near-infrared region (6000–7000cm−1) using newly calculated variational line lists

Cited by 17 publications

References 40 publications

A database of water transitions from experiment and theory (IUPAC Technical Report)

A database of water transitions from experiment and theory (IUPAC Technical Report)

The ExoMol project: Software for computing large molecular line lists

Empirical absorption linelists of the HD18O and D218O molecules

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