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Total internal partition sums for the HITRAN2020 database R. R. Gamache, B. Vispoel, M. Rey [et al.]

Contributor(s): Gamache, Robert R | Vispoel, Bastien | Rey, Michaël | Nikitin, Andrei V | Tyuterev, Vladimir G | Egorov, Oleg V | Gordon, Iouli E | Boudon, VincentMaterial type: ArticleArticleContent type: Текст Media type: электронный Subject(s): HITRAN2020, база данных | молекулы-изотопологиGenre/Form: статьи в журналах Online resources: Click here to access online In: Journal of Quantitative Spectroscopy and Radiative Transfer Vol. 271. P. 107713 (1-16)Abstract: Total internal partition sums (TIPS) are reported for the 181 isotopologues of 57 molecules important in planetary atmospheres. Molecules 1 to 55, with the exception of #34 atomic oxygen, are taken from the HITRAN2020 list, and for some molecules additional isotopologues are considered. Molecules 56 and 57 are C3 H4 , CH3 , respectively. New to TIPS are the calculations for 12 CH4 , 13 CH4 , 12 CH3 D, 13 CH3 D, 14 N16 O,15 16 N O, 14 N18 O, 16 O32 S18 O, 33 S16 O2 , 15 N16 O2 , 18 OH, 16 OD, 35 Cl16 O, 37 Cl16 O, 16 O13 C34 S, 32 S19 F6 , 12 C2 H5 D,12C2 H3 D, 12 C19 F4 , 12 CH3 19 F, 70 GeH4 , 72 GeH4 , 73 GeH4 , 74 GeH4 , 76 GeH4 , 12 CH3 127 I, 13 CH3 127 I, and 14 N19 F3 . In addition, all the molecules/isotopologues that were not recalculated for TIPS2017 (Gamache et al., JQSRT 203, 70, 2017) have been recalculated using the 2014 CODATA physical constants. The TIPS are determined by various methods, generally from 1 to 50 0 0 K. These data are provided with HITRAN2020 and a new version of the TIPS code is available in both FORTRAN and python languages.
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Total internal partition sums (TIPS) are reported for the 181 isotopologues of 57 molecules important in planetary atmospheres. Molecules 1 to 55, with the exception of #34 atomic oxygen, are taken from the HITRAN2020 list, and for some molecules additional isotopologues are considered. Molecules 56 and 57 are C3 H4 , CH3 , respectively. New to TIPS are the calculations for 12 CH4 , 13 CH4 , 12 CH3 D, 13 CH3 D, 14 N16 O,15 16 N O, 14 N18 O, 16 O32 S18 O, 33 S16 O2 , 15 N16 O2 , 18 OH, 16 OD, 35 Cl16 O, 37 Cl16 O, 16 O13 C34 S, 32 S19 F6 , 12 C2 H5 D,12C2 H3 D, 12 C19 F4 , 12 CH3 19 F, 70 GeH4 , 72 GeH4 , 73 GeH4 , 74 GeH4 , 76 GeH4 , 12 CH3 127 I, 13 CH3 127 I, and 14 N19 F3 . In addition, all the molecules/isotopologues that were not recalculated for TIPS2017 (Gamache et al., JQSRT 203, 70, 2017) have been recalculated using the 2014 CODATA physical constants. The TIPS are determined by various methods, generally from 1 to 50 0 0 K. These data are provided with HITRAN2020 and a new version of the TIPS code is available in both FORTRAN and python languages.

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