Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

被引：143

作者：

Gamache, Robert R. ^{[1
,2
]}

Roller, Christopher ^{[1
,2
]}

Lopes, Eldon ^{[1
,2
]}

Gordon, Iouli E. ^{[3
]}

Rothman, Laurence S. ^{[3
]}

Polyansky, Oleg L. ^{[4
]}

Zobov, Nikolai E. ^{[5
]}

Kyuberis, Aleksandra A. ^{[5
]}

Tennyson, Jonathan ^{[4
]}

Yurchenko, Sergei N. ^{[4
]}

Csaszar, Attila G. ^{[6
]}

Furtenbacher, Tibor ^{[6
]}

Huang, Xinchuan ^{[7
]}

Schwenke, David W. ^{[8
]}

Lee, Timothy J. ^{[9
]}

Drouin, Brian J. ^{[10
]}

Tashkun, Sergei A. ^{[11
]}

Perevalov, Valery I. ^{[11
]}

Kochanov, Roman V. ^{[3
]}

机构：

[1] Univ Massachusetts Lowell, Dept Environm Earth & Atmospher Sci, Lowell, MA 01854 USA

[2] Univ Massachusetts, Sch Marine Sci, Lowell, MA 01854 USA

[3] Harvard Smithsonian Ctr Astrophys, Atom & Mol Phys Div, Cambridge, MA 02138 USA

[4] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England

[5] Russian Acad Sci, Inst Appl Phys, Ulyanov St 46, Nizhnii Novgorod 603950, Russia

[6] Eotvos Lorand Univ, Lab Mol Struct & Dynam, Inst Chem, Pazmany Peter Setany 1-A, H-1117 Budapest, Hungary

[7] SETI Inst, 189 Bernardo Ave,Suite 200, Mountain View, CA 94043 USA

[8] NASA, Ames Res Ctr, NAS Facil, MS T27B-1, Moffett Field, CA 94035 USA

[9] NASA, Ames Res Ctr, Space Sci & Astrobiol Div, MS 245-1, Moffett Field, CA 94035 USA

[10] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA

[11] VE Zuev Inst Atmospher Opt, Lab Theoret Spect, Academician Zuev Sq 1, Tomsk 634021, Russia

来源：

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER | 2017年 / 203卷

基金：

美国国家科学基金会; 美国国家航空航天局;

关键词：

Total internal partition sum (TIPS); Molecules/isotopologues on HITRAN2016; TIPS_2017_v1p0.for; TIPS_2017_v1p0.py; ROTATIONAL-VIBRATIONAL SPECTRA; IUPAC CRITICAL-EVALUATION; TRANSITION WAVE-NUMBERS; COMPUTED LINE LIST; ENERGY-LEVELS; SPECTROSCOPIC DATA; MODEL ATMOSPHERES; SYNTHETIC SPECTRA; INFRARED-SPECTRA; GROUND-STATE;

D O I：

10.1016/j.jqsrt.2017.03.045

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Total internal partition sums (TIPS) are reported for 166 isotopologues of 51 molecules important in planetary atmospheres. Molecules I to 50 are taken from the HITRAN2016 list, and, in some cases, additional isotopologues are considered for some of the molecules. Molecules 51-53 are C3H4, CH3, and CS2, respectively. TIPS are not reported for the 0 atom and CF4; thus, while there are 53 species in the list, data are reported for 51 molecules. The TIPS are determined by various methods from 1 K to a T-max that ensures the TIPS reported have converged. These data are provided with HITRAN2016 and a new version of the TIPS code is available in both FORTRAN and python languages. (C) 2017 Elsevier Ltd. All rights reserved.

引用

页码：70 / 87

页数：18

共 83 条

[1] A variationally calculated room temperature line-list for H2O2 [J].

Al-Refaie, Ahmed F. ;

Ovsyannikov, Roman I. ;

Polyansky, Oleg L. ;

Yurchenko, Sergei N. ;

Tennyson, Jonathan .

JOURNAL OF MOLECULAR SPECTROSCOPY, 2015, 318 :84-90

[2] ExoMol line lists - VIII. A variationally computed line list for hot formaldehyde [J].

Al-Refaie, Ahmed F. ;

Yachmenev, Andrey ;

Tennyson, Jonathan ;

Yurchenko, Sergei N. .

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2015, 448 (02) :1704-1714

[3] Acetylene, 12C2H2: Refined analysis of CRDS spectra around 1.52 μm [J].

Amyay, B. ;

Herman, M. ;

Fayt, A. ;

Campargue, A. ;

Kassi, S. .

JOURNAL OF MOLECULAR SPECTROSCOPY, 2011, 267 (1-2) :80-91

[4] ExoMol molecular line lists - XVI. The rotation-vibration spectrum of hot H2S [J].

Azzam, Ala'a A. A. ;

Tennyson, Jonathan ;

Yurchenko, Sergei N. ;

Naumenko, Olga V. .

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2016, 460 (04) :4063-4074

[5] A high-accuracy computed water line list [J].

Barber, RJ ;

Tennyson, J ;

Harris, GJ ;

Tolchenov, RN .

MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2006, 368 (03) :1087-1094

[6] Partition functions and equilibrium constants for diatomic molecules and atoms of astrophysical interest [J].

Barklem, P. S. ;

Collet, R. .

ASTRONOMY & ASTROPHYSICS, 2016, 588

[7] Line strengths of rovibrational and rotational transitions in the X2Π ground state of OH [J].

Brooke, James S. A. ;

Bernath, Peter F. ;

Western, Colin M. ;

Sneden, Christopher ;

Afsar, Melike ;

Li, Gang ;

Gordon, Iouli E. .

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2016, 168 :142-157

[8] Rovibrational energies, partition functions and equilibrium fractionation of the CO2 isotopologues [J].

Cerezo, J. ;

Bastida, A. ;

Requena, A. ;

Zuniga, J. .

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2014, 147 :233-251

[9]

Chase JMW, 1985, J PHYS CHEM REF D S1, V14, pS1

[10] Terahertz and infrared spectra of carbonyl fluoride, COF2: Vibration-rotation analyses of the four lowest bands, 2ν6, and ν6 hot bands; 13COF2 ground state and ν6 band [J].

Cohen, Edward A. ;

Drouin, Brian J. ;

Brown, Linda R. ;

Oh, Jung Jin .

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2013, 114 :13-19

← 1 2 3 4 5 6 7 8 9 →