/*********************************************************** * Smithsonian Astrophysical Observatory * Submillimeter Receiver Laboratory * am * * molecules.h S. Paine rev. 2023 July 18 * * Constants for molecular masses, isotopic abundances, and * default atmospheric mixing ratios ************************************************************/ #ifndef AM_MOLECULES_H #define AM_MOLECULES_H /* * Dry air * * Average molar mass from * * R.M. Goody and Y.L. Yung 1989, "Atmospheric Radiation" 2nd ed. * Oxford University Press. * * This is a standard value. It needn't agree exactly with the * weighted average molar mass using the default mixing ratios defined * below, but it does so within their realistic variability in time * and space. */ #define MASS_DRY_AIR 2.896400e+01 #define FRAC_DRY_AIR 1.000000e+00 /* * N2 * * Dry air mixing ratio from Table 1.1 in * * R.M. Goody and Y.L. Yung 1989, "Atmospheric Radiation" 2nd ed. * Oxford University Press. * * Average molar mass from NIST Chemistry WebBook, http://webbook.nist.gov/ */ #define MASS_N2 2.801340e+01 #define FRAC_N2 7.808400e-01 /* * O2 * * Dry air mixing ratio from Table 1.1 in * * R.M. Goody and Y.L. Yung 1989, "Atmospheric Radiation" 2nd ed. * Oxford University Press. * * See also: * * L. Machta and E. Hughes 1970, "Atmospheric Oxygen in 1967 to * 1970." Science 168:1582. * * Relative to this reference value, the O2 concentration is subject * to an annual cycle and secular drift; presently, O2/N2 varies with * an amplitude of about 100 per meg annually and drifts downward by * about 20 per meg annually. See: * * L.N.T. Nguyen et al. 2022, "Two decades of flask observations of * atmospheric delta(O2/N2), CO2, and APO at stations Lutjewad (the * Netherlands) and Mace Head (Ireland), and three years from Halley * station (Antarctica)." Earth Syst. Sci. Data 14:991. * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_O2 3.199858e+01 #define MASS_16O2 3.198983e+01 #define MASS_16O_18O 3.399408e+01 #define MASS_16O_17O 3.299404e+01 #define ABUN_16O2 9.952620e-01 #define ABUN_16O_18O 3.991410e-03 #define ABUN_16O_17O 7.422350e-04 #define FRAC_O2 2.094600e-01 #define FRAC_16O2 (FRAC_O2 * ABUN_16O2) #define FRAC_16O_18O (FRAC_O2 * ABUN_16O_18O) #define FRAC_16O_17O (FRAC_O2 * ABUN_16O_17O) /* * Ar * * Dry air mixing ratio from Table 1.1 in * * R.M. Goody and Y.L. Yung 1989, "Atmospheric Radiation" 2nd ed. * Oxford University Press. * * Average molar mass from NIST Chemistry WebBook, http://webbook.nist.gov/ */ #define MASS_AR 3.994800e+01 #define FRAC_AR 9.340000e-03 /* * CO2 * * The default dry air mixing ratio for co2 is based on the 2019 * globally-averaged surface value from Table 2.2 in * * Gulev, S.K., P.W. Thorne, J. Ahn, F.J. Dentener, C.M. Domingues, * S. Gerland, D. Gong, D.S. Kaufman, H.C. Nnamchi, J. Quaas, J.A. * Rivera, S. Sathyendranath, S.L. Smith, B. Trewin, K. von * Schuckmann, and R.S. Vose, 2021, "Changing State of the Climate * System." In "Climate Change 2021: The Physical Science Basis. * Contribution of Working Group I to the Sixth Assessment Report of * the Intergovernmental Panel on Climate Change" [Masson-Delmotte, V., * P. Zhai, A. Pirani, S.L. Connors, C. Péan, S. Berger, N. Caud, Y. * Chen, L. Goldfarb, M.I. Gomis, M. Huang, K. Leitzell, E. Lonnoy, * J.B.R. Matthews, T.K. Maycock, T. Waterfield, O. Yelekçi, R. Yu, * and B. Zhou (eds.)]. Cambridge University Press, Cambridge, United * Kingdom and New York, NY, USA, pp. 287–422, * doi:10.1017/9781009157896.004. * * which is 409.9 ppm, a secular increase of about 20 ppm since 2011, * on top of a latitude-dependent seasonal cycle with amplitude of * order 10 ppm. The value here is rounded accordingly. CO2 is * well-mixed in the terrestrial atmosphere up to 100 km. * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_CO2 4.400974e+01 #define MASS_12C_16O2 4.398983e+01 #define MASS_13C_16O2 4.499318e+01 #define MASS_16O_12C_18O 4.599408e+01 #define MASS_16O_12C_17O 4.499404e+01 #define MASS_16O_13C_18O 4.699743e+01 #define MASS_16O_13C_17O 4.599740e+01 #define MASS_12C_18O2 4.799832e+01 #define ABUN_12C_16O2 9.842040e-01 #define ABUN_13C_16O2 1.105740e-02 #define ABUN_16O_12C_18O 3.947070e-03 #define ABUN_16O_12C_17O 7.339890e-04 #define ABUN_16O_13C_18O 4.434460e-05 #define ABUN_16O_13C_17O 8.246230e-06 #define ABUN_12C_18O2 3.957340e-06 #define FRAC_CO2 4.100000e-04 #define FRAC_12C_16O2 (FRAC_CO2 * ABUN_12C_16O2) #define FRAC_13C_16O2 (FRAC_CO2 * ABUN_13C_16O2) #define FRAC_16O_12C_18O (FRAC_CO2 * ABUN_16O_12C_18O) #define FRAC_16O_12C_17O (FRAC_CO2 * ABUN_16O_12C_17O) #define FRAC_16O_13C_18O (FRAC_CO2 * ABUN_16O_13C_18O) #define FRAC_16O_13C_17O (FRAC_CO2 * ABUN_16O_13C_17O) #define FRAC_12C_18O2 (FRAC_CO2 * ABUN_12C_18O2) /* * The next three trace species are included in the dry_air column * type, but not in the dry_air_std column type. */ /* * CH4 * * The default dry air mixing ratio for ch4 is based on the 2019 * globally-averaged surface value from Table 2.2 in * * Gulev, S.K., P.W. Thorne, J. Ahn, F.J. Dentener, C.M. Domingues, * S. Gerland, D. Gong, D.S. Kaufman, H.C. Nnamchi, J. Quaas, J.A. * Rivera, S. Sathyendranath, S.L. Smith, B. Trewin, K. von * Schuckmann, and R.S. Vose, 2021, "Changing State of the Climate * System." In "Climate Change 2021: The Physical Science Basis. * Contribution of Working Group I to the Sixth Assessment Report of * the Intergovernmental Panel on Climate Change" [Masson-Delmotte, V., * P. Zhai, A. Pirani, S.L. Connors, C. Péan, S. Berger, N. Caud, Y. * Chen, L. Goldfarb, M.I. Gomis, M. Huang, K. Leitzell, E. Lonnoy, * J.B.R. Matthews, T.K. Maycock, T. Waterfield, O. Yelekçi, R. Yu, * and B. Zhou (eds.)]. Cambridge University Press, Cambridge, United * Kingdom and New York, NY, USA, pp. 287–422, * doi:10.1017/9781009157896.004. * * which is 1866.3 ppb, a secular increase of about 60 ppb since 2011. * The value here is rounded accordingly. CH4 is well-mixed in the * troposphere, then the mixing ratio falls steadily above the * tropopause. * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_CH4 1.604306e+01 #define MASS_12CH4 1.603130e+01 #define MASS_13CH4 1.703466e+01 #define MASS_12CH3D 1.703748e+01 #define ABUN_12CH4 9.882740e-01 #define ABUN_13CH4 1.110310e-02 #define ABUN_12CH3D 6.157510e-04 #define FRAC_CH4 1.900000e-06 #define FRAC_12CH4 (FRAC_CH4 * ABUN_12CH4) #define FRAC_13CH4 (FRAC_CH4 * ABUN_13CH4) #define FRAC_12CH3D (FRAC_CH4 * ABUN_12CH3D) /* * N2O * * The default dry air mixing ratio for n2o is based on the 2019 * globally-averaged surface value from Table 2.2 in * * Gulev, S.K., P.W. Thorne, J. Ahn, F.J. Dentener, C.M. Domingues, * S. Gerland, D. Gong, D.S. Kaufman, H.C. Nnamchi, J. Quaas, J.A. * Rivera, S. Sathyendranath, S.L. Smith, B. Trewin, K. von * Schuckmann, and R.S. Vose, 2021, "Changing State of the Climate * System." In "Climate Change 2021: The Physical Science Basis. * Contribution of Working Group I to the Sixth Assessment Report of * the Intergovernmental Panel on Climate Change" [Masson-Delmotte, V., * P. Zhai, A. Pirani, S.L. Connors, C. Péan, S. Berger, N. Caud, Y. * Chen, L. Goldfarb, M.I. Gomis, M. Huang, K. Leitzell, E. Lonnoy, * J.B.R. Matthews, T.K. Maycock, T. Waterfield, O. Yelekçi, R. Yu, * and B. Zhou (eds.)]. Cambridge University Press, Cambridge, United * Kingdom and New York, NY, USA, pp. 287–422, * doi:10.1017/9781009157896.004. * * which is 332.1 ppb, a secular increase of about 8 ppb since 2011. * The value here is rounded accordingly. N2O is well-mixed in the * troposphere, then the mixing ratio falls steadily above the * tropopause. * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_N2O 4.401267e+01 #define MASS_14N2_16O 4.400106e+01 #define MASS_14N_15N_16O 4.499810e+01 #define MASS_15N_14N_16O 4.499810e+01 #define MASS_14N2_18O 4.600531e+01 #define MASS_14N2_17O 4.500528e+01 #define ABUN_14N2_16O 9.903330e-01 #define ABUN_14N_15N_16O 3.640930e-03 #define ABUN_15N_14N_16O 3.640930e-03 #define ABUN_14N2_18O 1.985820e-03 #define ABUN_14N2_17O 3.692800e-04 #define FRAC_N2O 3.300000e-07 #define FRAC_14N2_16O (FRAC_N2O * ABUN_14N2_16O) #define FRAC_14N_15N_16O (FRAC_N2O * ABUN_14N_15N_16O) #define FRAC_15N_14N_16O (FRAC_N2O * ABUN_15N_14N_16O) #define FRAC_14N2_18O (FRAC_N2O * ABUN_14N2_18O) #define FRAC_14N2_17O (FRAC_N2O * ABUN_14N2_17O) /* * CO * * Dry air mixing ratio from Table 1.1 in * * R.M. Goody and Y.L. Yung 1989, "Atmospheric Radiation" 2nd ed. * Oxford University Press. * * which is an average value across the height of the troposphere. * The mixing ratio declines from about 150 ppb at the surface to a * minimum of about 10 ppb in the stratosphere, then rises again. * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_CO 2.801045e+01 #define MASS_12C_16O 2.799491e+01 #define MASS_13C_16O 2.899827e+01 #define MASS_12C_18O 2.999916e+01 #define MASS_12C_17O 2.899913e+01 #define MASS_13C_18O 3.100252e+01 #define MASS_13C_17O 3.000249e+01 #define ABUN_12C_16O 9.865440e-01 #define ABUN_13C_16O 1.108360e-02 #define ABUN_12C_18O 1.978220e-03 #define ABUN_12C_17O 3.678670e-04 #define ABUN_13C_18O 2.222500e-05 #define ABUN_13C_17O 4.132920e-06 #define FRAC_CO 7.000000e-08 #define FRAC_12C_16O (FRAC_CO * ABUN_12C_16O) #define FRAC_13C_16O (FRAC_CO * ABUN_13C_16O) #define FRAC_12C_18O (FRAC_CO * ABUN_12C_18O) #define FRAC_12C_17O (FRAC_CO * ABUN_12C_17O) #define FRAC_13C_18O (FRAC_CO * ABUN_13C_18O) #define FRAC_13C_17O (FRAC_CO * ABUN_13C_17O) /* * The trace species beyond this point are not included in the * dry_air column type. */ /* * CH3OH * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_CH3OH 3.202622e+01 #define MASS_12CH3_16OH 3.202622e+01 #define ABUN_12CH3_16OH 9.859300e-01 /* * ClO * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_ClO 5.144764e+01 #define MASS_35Cl_16O 5.096377e+01 #define MASS_37Cl_16O 5.296082e+01 #define ABUN_35Cl_16O 7.559080e-01 #define ABUN_37Cl_16O 2.417200e-01 /* * HBr * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_HBr 8.091143e+01 #define MASS_H_79Br 7.992616e+01 #define MASS_H_81Br 8.192412e+01 #define ABUN_H_79Br 5.067810e-01 #define ABUN_H_81Br 4.930630e-01 /* * HCN * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_HCN 2.702562e+01 #define MASS_H_12C_14N 2.701090e+01 #define MASS_H_13C_14N 2.801425e+01 #define MASS_H_12C_15N 2.800793e+01 #define ABUN_H_12C_14N 9.851140e-01 #define ABUN_H_13C_14N 1.106760e-02 #define ABUN_H_12C_15N 3.621740e-03 /* * H2CO * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_H2CO 3.002566e+01 #define MASS_H2_12C_16O 3.001056e+01 #define MASS_H2_13C_16O 3.101392e+01 #define MASS_H2_12C_18O 3.201481e+01 #define ABUN_H2_12C_16O 9.862370e-01 #define ABUN_H2_13C_16O 1.108020e-02 #define ABUN_H2_12C_18O 1.977610e-03 /* * HCl * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_HCl 3.646055e+01 #define MASS_H_35Cl 3.597668e+01 #define MASS_H_37Cl 3.797373e+01 #define ABUN_H_35Cl 7.575870e-01 #define ABUN_H_37Cl 2.422570e-01 /* * HF * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_HF 2.000623e+01 #define MASS_H_19F 2.000623e+01 #define ABUN_H_19F 9.998440e-01 /* * HNO3 * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_HNO3 6.299564e+01 #define MASS_H_14N_16O3 6.299564e+01 #define ABUN_H_14N_16O3 9.891100e-01 /* * H2O * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_H2O 1.801526e+01 #define MASS_H2_16O 1.801056e+01 #define MASS_H2_18O 2.001481e+01 #define MASS_H2_17O 1.901478e+01 #define MASS_HD_16O 1.901674e+01 #define MASS_HD_18O 2.102098e+01 #define MASS_HD_17O 2.002096e+01 #define ABUN_H2_16O 9.973170e-01 #define ABUN_H2_18O 1.999830e-03 #define ABUN_H2_17O 3.718840e-04 #define ABUN_HD_16O 3.106930e-04 #define ABUN_HD_18O 6.230030e-07 #define ABUN_HD_17O 1.158530e-07 /* * H2O2 * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_H2O2 3.400548e+01 #define MASS_H2_16O2 3.400548e+01 #define ABUN_H2_16O2 9.949520e-01 /* * HO2 * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_HO2 3.299766e+01 #define MASS_H_16O2 3.299766e+01 #define ABUN_H_16O2 9.951070e-01 /* * HOCl * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_HOCl 5.245547e+01 #define MASS_H_16O_35Cl 5.197159e+01 #define MASS_H_16O_37Cl 5.396864e+01 #define ABUN_H_16O_35Cl 7.557900e-01 #define ABUN_H_16O_37Cl 2.416830e-01 /* * H2S * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_H2S 3.407935e+01 #define MASS_H2_32S 3.398772e+01 #define MASS_H2_34S 3.598351e+01 #define MASS_H2_33S 3.498710e+01 #define ABUN_H2_32S 9.498840e-01 #define ABUN_H2_34S 4.213690e-02 #define ABUN_H2_33S 7.497660e-03 /* * NH3 * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_NH3 1.703020e+01 #define MASS_14NH3 1.702655e+01 #define MASS_15NH3 1.802358e+01 #define ABUN_14NH3 9.958720e-01 #define ABUN_15NH3 3.661290e-03 /* * NO * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_NO 2.999799e+01 #define MASS_14N_16O 2.999799e+01 #define ABUN_14N_16O 9.939740e-01 /* * NO2 * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_NO2 4.599290e+01 #define MASS_14N_16O2 4.599290e+01 #define ABUN_14N_16O2 9.916160e-01 /* * O * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_O 1.599492e+01 #define MASS_16O 1.599492e+01 #define ABUN_16O 9.976280e-01 /* * O3 * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_O3 4.799783e+01 #define MASS_16O3 4.798474e+01 #define MASS_16O2_18O 4.998899e+01 #define MASS_16O_18O_16O 4.998899e+01 #define MASS_16O2_17O 4.898896e+01 #define MASS_16O_17O_16O 4.898896e+01 #define ABUN_16O3 9.929010e-01 #define ABUN_16O2_18O 3.981940e-03 #define ABUN_16O_18O_16O 1.990970e-03 #define ABUN_16O2_17O 7.404750e-04 #define ABUN_16O_17O_16O 3.702370e-04 /* * OCS * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_OCS 6.007183e+01 #define MASS_16O_12C_32S 5.996699e+01 #define MASS_16O_12C_34S 6.196278e+01 #define MASS_16O_13C_32S 6.097034e+01 #define MASS_16O_12C_33S 6.096637e+01 #define MASS_18O_12C_32S 6.197123e+01 #define ABUN_16O_12C_32S 9.373950e-01 #define ABUN_16O_12C_34S 4.158280e-02 #define ABUN_16O_13C_32S 1.053150e-02 #define ABUN_16O_12C_33S 7.399080e-03 #define ABUN_18O_12C_32S 1.879670e-03 /* * OH * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_OH 1.700691e+01 #define MASS_16O_H 1.700274e+01 #define MASS_18O_H 1.900699e+01 #define MASS_16O_D 1.800891e+01 #define ABUN_16O_H 9.974730e-01 #define ABUN_18O_H 2.000140e-03 #define ABUN_16O_D 1.553710e-04 /* * SO2 * * Molar mass and abundance data are from the HITRAN molparam.txt file */ #define MASS_SO2 6.404667e+01 #define MASS_32S_16O2 6.396190e+01 #define MASS_34S_16O2 6.595770e+01 #define ABUN_32S_16O2 9.456780e-01 #define ABUN_34S_16O2 4.195030e-02 /* * oneline is a test molecule having a single line at 500 GHz, and * a very small mass such that the Doppler- and pressure-broadened * widths at 500 mbar and 296 K are equal. */ #define MASS_ONELINE 3.796124e-5 #define ABUN_ONELINE 1.0 #endif /* AM_MOLECULES_H */