J/A+A/588/A96 Partition functions for molecules and atoms (Barklem+, 2016)
Partition functions and equilibrium constants for diatomic molecules and atoms
of astrophysical interest.
Barklem P.S., Collet R.
<Astron. Astrophys. 588, A96 (2016)>
=2016A&A...588A..96B 2016A&A...588A..96B (SIMBAD/NED BibCode)
ADC_Keywords: Atomic physics
Keywords: molecular data - atomic data
Abstract:
Partition functions and dissociation equilibrium constants are
presented for 291 diatomic molecules for temperatures in the range
from near absolute zero to 10000K, thus providing data for many
diatomic molecules of astrophysical interest at low temperature. The
calculations are based on molecular spectroscopic data from the book
of Huber and Herzberg with significant improvements from the
literature, especially updated data for ground states of many of the
most important molecules by Irikura. Dissociation energies are
collated from compilations of experimental and theoretical values.
Partition functions for 284 species of atoms for all elements from H
to U are also presented based on data collected at NIST. The
calculated data are expected to be useful for modelling a range of low
density astrophysical environments, especially star-forming regions,
protoplanetary disks, the interstellar medium, and planetary and cool
stellar atmospheres. The input data, which will be made available
electronically, also provides a possible foundation for future
improvement by the community.
Description:
The results and input data are presented in the following files.
Table 1 contains dissociation energies from the literature, and final
adopted values, for 291 molecules. The literature values are from the
compilations of Huber & Herzberg (1979, Constants of Diatomic
Molecules (Van Nostrand Reinhold), Luo (2007, Comprehensive Handbook
of Chemical Bond Energies (CRC Press)) and G2 theory calculations of
Curtiss et al. (1991, J. Chem. Phys., 94, 7221).
Table 2 contains the input data for the molecular calculations
including adopted dissociation energy, nuclear spins, molecular
spectroscopic constants and their sources. There are 291 files, one
for each molecule, labelled by the molecule name. The various
molecular spectroscopic constants are as defined in the paper.
Table 4 contains the first, second and third ionisation energies for
all chemical elements from H to U. The data comes from the CRC
Handbook of Chemistry and Physics (Haynes, W.M. 2010, CRC Handbook of
Chemistry and Physics, 91st edn. (CRC Press, Taylor and Francis
Group)).
Table 5a contains a list of keys to bibliographic references for the
atomic energy level data that was extracted from NIST Atomic Spectra
Database and used in the present work to compute atomic partition
functions. The citation keys are abbreviations of the full
bibliographic references which are made available in Table 5b in
BibTeX format.
Table 5b contains the full bibliographic references for the atomic
energy level data that was extracted from the NIST Atomic Spectra
Database.
Table 6 contains tabulated partition function data as a function of
temperature for 291 molecules.
Table 7 contains tabulated equilibrium constant data as a function of
temperature for 291 molecules.
Table 8 contains tabulated partition function data as a function of
temperature for 284 atoms and ions.
The paper should be consulted for further details.
File Summary:
--------------------------------------------------------------------------------
FileName Lrecl Records Explanations
--------------------------------------------------------------------------------
ReadMe 80 . This file
table1.dat 103 291 *Dissociation energies
list.dat 49 291 List of files in table2/*
table2/* . 291 Individual files of molecular constants for
the 291 molecules
table4.dat 53 92 Ionisation energies for all elements
table5a.dat 85 259 References for the atomic energy level data
table5b.dat 500 221 References from table5a.dat
table5b.bib 198 2397 Full bibtex of references from table5a.dat
table6.dat 593 291 *Partition functions for molecules
table7.dat 593 291 *Equilibrium constants for molecules
table8.dat 595 284 *Partition functions for atoms
--------------------------------------------------------------------------------
Note on table1.dat: The header contains the number of molecules.
Note on table6.dat, table7.dat, table8.dat: The line immediately following the
number of ions in the header contains the 42 reference temperature values in
the same format as the actual partition function data.
--------------------------------------------------------------------------------
Byte-by-byte Description of file (#): table1.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 5 A5 --- MolId Molecule label
6- 10 A5 --- Molc1 Molecule component atom 1
11- 15 A5 --- Molc2 Molecule component atom 1
18- 27 F10.6 eV HH ?=- Dissociation energy from HH (2)
28- 37 F10.6 eV e_HH ?=- Error in Dissociation energy from HH (2)
40- 49 F10.6 eV Luo ?=- Dissociation energy from Luo (2)
50- 59 F10.6 eV e_Luo ?=- Error in Dissociation energy from Luo (2)
62- 71 F10.6 eV G2 ?=- Dissociation energy from G2 theory (2)
72- 81 F10.6 eV e_G2 ?=- Error in Dissociation energy from G2
theory (2)
84- 93 F10.6 eV De ?=- Dissociation energy adopted
94-103 F10.6 eV e_De ?=- Error in Dissociation energy adopted
--------------------------------------------------------------------------------
Note (2): References:
HH = Huber & Herzberg, 1979, , Constants of Diatomic Molecules
(Van Nostrand Reinhold)
Luo = Luo, 2007, Comprehensive Handbook of Chemical Bond Energies
(CRC Press)
G2 theory = Curtiss et al., 199, J. Chem. Phys., 94, 7221
--------------------------------------------------------------------------------
Byte-by-byte Description of file: list.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 8 A8 --- FileName Name of the file in subdirectory table2
16- 49 A34 --- Title Title of the file (1)
--------------------------------------------------------------------------------
Note (1): Description of the content of files in table2 subdirectory :
-------------------------------------------------------------------------
Bytes Format Units Label Explanations
-------------------------------------------------------------------------
1- 40 A40 --- label State label
41- 47 A7 --- name State name
48- 54 A7 --- Lambda Lambda quantum number (2)
55- 61 A7 --- spin spin degeneracy 2S+1 (2)
62- 68 A7 --- pm reflection symmetry + or - (2)
69- 75 A7 --- par parity u or g (2)
76- 90 F15 cm-1 Te molecular constant T_e (2,3)
91-105 F15 cm-1 we molecular constant w_e (2,3)
106-120 F15 cm-1 wxe molecular constant w_e x_e (2,3)
121-135 F15 cm-1 wye molecular constant w_e y_e (2,3)
136-150 F15 cm-1 Be molecular constant B_e (2,3)
151-165 F15 cm-1 alfe molecular constant alpha_e (2,3)
166-180 F15 cm-1 game molecular constant gamma_e (2,3)
181-195 E15 cm-1 De molecular constant D_e (2,3)
196-210 F15 cm-1 bete molecular constant beta_e (2,3)
211-225 F15 0.1nm re molecular constant r_e (2,3)
226-275 A70 --- refs references (4)
-------------------------------------------------------------------------------
Note (1): The header includes the dissociation energy in eV, and the nuclear
spins of the component atoms
Note (2): Cases where there is no data are marked with a "."
Note (3): Brackets () and [] are retained from Huber & Herzberg (1979,
Constants of Diatomic Molecules (Van Nostrand Reinhold), and
thus brackets () indicate uncertain data, while square brackets [] mean
data refer to v = 0 or the lowest observed level. Te values in square
brackets give the energy of this level relative to the minimum of the
ground-state potential energy curve. Vibrational frequencies in square
brackets correspond to DeltaG(1/2) or the lowest observed integral.
See Huber & Herzberg for details.
Note (4): The key to the references is given in Table 3 of the paper.
--------------------------------------------------------------------------------
Byte-by-byte Description of file (#): table4.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
5- 7 I3 --- AtNum Atomic number
15- 16 A2 --- Elem Element's symbol
23- 29 F7.4 eV IE1 First ionisation energy
36- 41 F6.3 eV IE2 ?=-1 Second ionisation energy (1)
47- 53 F7.3 eV IE3 ?=-1 Third ionisation energy (1)
--------------------------------------------------------------------------------
Note (1): For H and He, the highest possible ionisation stages are the first and
second, respectively. Therefore, the ionisation energy of higher stages
for these two elements are meaningless and are assigned a value of -1
in the table.
--------------------------------------------------------------------------------
Byte-by-byte Description of file (#): table5a.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
4- 5 A2 --- Elem. Element's symbol (1)
9- 11 A3 --- Ion Ionisation stage (2)
17- 85 A69 --- Ref Citation Keys, in table5b.dat file
--------------------------------------------------------------------------------
Note (1): D and T refer to 'deuterium' and 'tritium', respectively.
Note (2): I for neutral, and II and III for singly and doubly ionised,
respectively.
--------------------------------------------------------------------------------
Byte-by-byte Description of file: table5b.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 13 A13 --- Type Type of publication
15- 23 A9 -- Ref Reference code
25-500 A476 --- Text Reference
--------------------------------------------------------------------------------
Byte-by-byte Description of file (#): table6.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 5 A5 --- Ion Ion's symbol
9- 19 E11.6 --- pf1 Partition function values for T=1.00000e-05
23- 33 E11.6 --- pf2 Partition function values for T=1.00000e-04
37- 47 E11.6 --- pf3 Partition function values for T=1.00000e-03
51- 61 E11.6 --- pf4 Partition function values for T=1.00000e-02
65- 75 E11.6 --- pf5 Partition function values for T=1.00000e-01
79- 89 E11.6 --- pf6 Partition function values for T=1.50000e-01
93-103 E11.6 --- pf7 Partition function values for T=2.00000e-01
107-117 E11.6 --- pf8 Partition function values for T=3.00000e-01
121-131 E11.6 --- pf9 Partition function values for T=5.00000e-01
135-145 E11.6 --- pf10 Partition function values for T=7.00000e-01
149-159 E11.6 --- pf11 Partition function values for T=1.00000e+00
163-173 E11.6 --- pf12 Partition function values for T=1.30000e+00
177-187 E11.6 --- pf13 Partition function values for T=1.70000e+00
191-201 E11.6 --- pf14 Partition function values for T=2.00000e+00
205-215 E11.6 --- pf15 Partition function values for T=3.00000e+00
219-229 E11.6 --- pf16 Partition function values for T=5.00000e+00
233-243 E11.6 --- pf17 Partition function values for T=7.00000e+00
247-257 E11.6 --- pf18 Partition function values for T=1.00000e+01
261-271 E11.6 --- pf19 Partition function values for T=1.50000e+01
275-285 E11.6 --- pf20 Partition function values for T=2.00000e+01
289-299 E11.6 --- pf21 Partition function values for T=3.00000e+01
303-313 E11.6 --- pf22 Partition function values for T=5.00000e+01
317-327 E11.6 --- pf23 Partition function values for T=7.00000e+01
331-341 E11.6 --- pf24 Partition function values for T=1.00000e+02
345-355 E11.6 --- pf25 Partition function values for T=1.30000e+02
359-369 E11.6 --- pf26 Partition function values for T=1.70000e+02
373-383 E11.6 --- pf27 Partition function values for T=2.00000e+02
387-397 E11.6 --- pf28 Partition function values for T=2.50000e+02
401-411 E11.6 --- pf29 Partition function values for T=3.00000e+02
415-425 E11.6 --- pf30 Partition function values for T=5.00000e+02
429-439 E11.6 --- pf31 Partition function values for T=7.50000e+02
443-453 E11.6 --- pf32 Partition function values for T=1.00000e+03
457-467 E11.6 --- pf33 Partition function values for T=1.50000e+03
471-481 E11.6 --- pf34 Partition function values for T=2.00000e+03
485-495 E11.6 --- pf35 Partition function values for T=3.00000e+03
499-509 E11.6 --- pf36 Partition function values for T=4.00000e+03
513-523 E11.6 --- pf37 Partition function values for T=5.00000e+03
527-537 E11.6 --- pf38 Partition function values for T=6.00000e+03
541-551 E11.6 --- pf39 Partition function values for T=7.00000e+03
555-565 E11.6 --- pf40 Partition function values for T=8.00000e+03
569-579 E11.6 --- pf41 Partition function values for T=9.00000e+03
583-593 E11.6 --- pf42 Partition function values for T=1.00000e+04
--------------------------------------------------------------------------------
Byte-by-byte Description of file (#): table7.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 5 A5 --- Ion Ion's symbol
8- 19 E12.6 Pa logpK1 Equilibrium constant values for T=1.00000e-05
22- 33 E12.6 Pa logpK2 Equilibrium constant values for T=1.00000e-04
36- 47 E12.6 Pa logpK3 Equilibrium constant values for T=1.00000e-03
50- 61 E12.6 Pa logpK4 Equilibrium constant values for T=1.00000e-02
64- 75 E12.6 Pa logpK5 Equilibrium constant values for T=1.00000e-01
78- 89 E12.6 Pa logpK6 Equilibrium constant values for T=1.50000e-01
92-103 E12.6 Pa logpK7 Equilibrium constant values for T=2.00000e-01
106-117 E12.6 Pa logpK8 Equilibrium constant values for T=3.00000e-01
120-131 E12.6 Pa logpK9 Equilibrium constant values for T=5.00000e-01
134-145 E12.6 Pa logpK10 Equilibrium constant values for T=7.00000e-01
148-159 E12.6 Pa logpK11 Equilibrium constant values for T=1.00000e+00
162-173 E12.6 Pa logpK12 Equilibrium constant values for T=1.30000e+00
176-187 E12.6 Pa logpK13 Equilibrium constant values for T=1.70000e+00
190-201 E12.6 Pa logpK14 Equilibrium constant values for T=2.00000e+00
204-215 E12.6 Pa logpK15 Equilibrium constant values for T=3.00000e+00
218-229 E12.6 Pa logpK16 Equilibrium constant values for T=5.00000e+00
232-243 E12.6 Pa logpK17 Equilibrium constant values for T=7.00000e+00
246-257 E12.6 Pa logpK18 Equilibrium constant values for T=1.00000e+01
260-271 E12.6 Pa logpK19 Equilibrium constant values for T=1.50000e+01
274-285 E12.6 Pa logpK20 Equilibrium constant values for T=2.00000e+01
288-299 E12.6 Pa logpK21 Equilibrium constant values for T=3.00000e+01
302-313 E12.6 Pa logpK22 Equilibrium constant values for T=5.00000e+01
316-327 E12.6 Pa logpK23 Equilibrium constant values for T=7.00000e+01
330-341 E12.6 Pa logpK24 Equilibrium constant values for T=1.00000e+02
344-355 E12.6 Pa logpK25 Equilibrium constant values for T=1.30000e+02
358-369 E12.6 Pa logpK26 Equilibrium constant values for T=1.70000e+02
372-383 E12.6 Pa logpK27 Equilibrium constant values for T=2.00000e+02
386-397 E12.6 Pa logpK28 Equilibrium constant values for T=2.50000e+02
400-411 E12.6 Pa logpK29 Equilibrium constant values for T=3.00000e+02
414-425 E12.6 Pa logpK30 Equilibrium constant values for T=5.00000e+02
428-439 E12.6 Pa logpK31 Equilibrium constant values for T=7.50000e+02
442-453 E12.6 Pa logpK32 Equilibrium constant values for T=1.00000e+03
456-467 E12.6 Pa logpK33 Equilibrium constant values for T=1.50000e+03
470-481 E12.6 Pa logpK34 Equilibrium constant values for T=2.00000e+03
484-495 E12.6 Pa logpK35 Equilibrium constant values for T=3.00000e+03
498-509 E12.6 Pa logpK36 Equilibrium constant values for T=4.00000e+03
512-523 E12.6 Pa logpK37 Equilibrium constant values for T=5.00000e+03
526-537 E12.6 Pa logpK38 Equilibrium constant values for T=6.00000e+03
540-551 E12.6 Pa logpK39 Equilibrium constant values for T=7.00000e+03
554-565 E12.6 Pa logpK40 Equilibrium constant values for T=8.00000e+03
568-579 E12.6 Pa logpK41 Equilibrium constant values for T=9.00000e+03
582-593 E12.6 Pa logpK42 Equilibrium constant values for T=1.00000e+04
--------------------------------------------------------------------------------
Byte-by-byte Description of file (#): table8.dat
--------------------------------------------------------------------------------
Bytes Format Units Label Explanations
--------------------------------------------------------------------------------
1- 7 A7 --- Ion Ion's symbol
11- 21 E11.6 --- pf1 Partition function values for T=1.00000e-05
25- 35 E11.6 --- pf2 Partition function values for T=1.00000e-04
39- 49 E11.6 --- pf3 Partition function values for T=1.00000e-03
53- 63 E11.6 --- pf4 Partition function values for T=1.00000e-02
67- 77 E11.6 --- pf5 Partition function values for T=1.00000e-01
81- 91 E11.6 --- pf6 Partition function values for T=1.50000e-01
95-105 E11.6 --- pf7 Partition function values for T=2.00000e-01
109-119 E11.6 --- pf8 Partition function values for T=3.00000e-01
123-133 E11.6 --- pf9 Partition function values for T=5.00000e-01
137-147 E11.6 --- pf10 Partition function values for T=7.00000e-01
151-161 E11.6 --- pf11 Partition function values for T=1.00000e+00
165-175 E11.6 --- pf12 Partition function values for T=1.30000e+00
179-189 E11.6 --- pf13 Partition function values for T=1.70000e+00
193-203 E11.6 --- pf14 Partition function values for T=2.00000e+00
207-217 E11.6 --- pf15 Partition function values for T=3.00000e+00
221-231 E11.6 --- pf16 Partition function values for T=5.00000e+00
235-245 E11.6 --- pf17 Partition function values for T=7.00000e+00
249-259 E11.6 --- pf18 Partition function values for T=1.00000e+01
263-273 E11.6 --- pf19 Partition function values for T=1.50000e+01
277-287 E11.6 --- pf20 Partition function values for T=2.00000e+01
291-301 E11.6 --- pf21 Partition function values for T=3.00000e+01
305-315 E11.6 --- pf22 Partition function values for T=5.00000e+01
319-329 E11.6 --- pf23 Partition function values for T=7.00000e+01
333-343 E11.6 --- pf24 Partition function values for T=1.00000e+02
347-357 E11.6 --- pf25 Partition function values for T=1.30000e+02
361-371 E11.6 --- pf26 Partition function values for T=1.70000e+02
375-385 E11.6 --- pf27 Partition function values for T=2.00000e+02
389-399 E11.6 --- pf28 Partition function values for T=2.50000e+02
403-413 E11.6 --- pf29 Partition function values for T=3.00000e+02
417-427 E11.6 --- pf30 Partition function values for T=5.00000e+02
431-441 E11.6 --- pf31 Partition function values for T=7.50000e+02
445-455 E11.6 --- pf32 Partition function values for T=1.00000e+03
459-469 E11.6 --- pf33 Partition function values for T=1.50000e+03
473-483 E11.6 --- pf34 Partition function values for T=2.00000e+03
487-497 E11.6 --- pf35 Partition function values for T=3.00000e+03
501-511 E11.6 --- pf36 Partition function values for T=4.00000e+03
515-525 E11.6 --- pf37 Partition function values for T=5.00000e+03
529-539 E11.6 --- pf38 Partition function values for T=6.00000e+03
543-553 E11.6 --- pf39 Partition function values for T=7.00000e+03
557-567 E11.6 --- pf40 Partition function values for T=8.00000e+03
571-581 E11.6 --- pf41 Partition function values for T=9.00000e+03
585-595 E11.6 --- pf42 Partition function values for T=1.00000e+04
--------------------------------------------------------------------------------
Acknowledgements:
P.S. Barklem, , Uppsala University
R. Collet, Aarhus University
References:
Curtiss L.A., Raghavachari K., Trucks G.W., & Pople J.A. 1991,
J. Chem. Phys., 94, 7221 (G2 theory)
Haynes W.M., ed. 2010, CRC Handbook of Chemistry and Physics, 91st edn.
(CRC Press, Taylor and Francis Group)
Huber K.P. & Herzberg G. 1979, Constants of Diatomic Molecules
(Van Nostrand Reinhold) (HH)
Kramida A., Ralchenko Y., Reader J. & NIST ASD Team. 2014,
National Institute of Standards Atomic Spectra Database ver. 5.2,
http://physics.nist.gov/asd
Luo Y.-R. 2007, Comprehensive Handbook of Chemical Bond Energies (CRC Press)
Hsitory:
* 23-Mar-2016: First on-line version
* 13-Apr-2016: Temperatures for pf36 and logpK36 corrected into 4E+03K
(End) P.S. Barklem [Uppsala], R. Collet [Aarhus], P. Vannier [CDS] 10-Feb-2016