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+
+ block data molec
+c******************************************************************************
+c This routine contains the default list of molecules and ions used in the
+c equilibrium calculations. This list includes species needed for
+c continuous opacity and damping calculations in addition to the ions and
+c molecules that have an affect of the partial pressures of the following:
+c H, He, C, N, O, Mg, Al, Si, P, S, Cl, Ca, Ti, V, Cr, and Fe. The
+c molecules in this list were selected based on predicted partial pressures
+c for T > 3000 K. The cutoff was 1e-7 percent of the total gas pressure.
+c The user is encouraged to check the completeness of this list for the
+c physical conditions under consideration.
+c
+c This routine also contains the molecular equilibrium constant data for
+c the most common diatomic and triatomic molecules. The equilibrium
+c constants were calculated from the parital pressures in the Phoenix
+c (NextGen) equation of state table on June 27, 2005. The data below are
+c the coefficients for polynomial fits to the constants and span the range
+c 1500 < T < 10000 K. The format is: molecule id, Do, coef(1:5)
+c The constants are reconstructed by a polynomial expansion:
+c log10(Kp) = sum{i=1:5}{coef(i)*log10(theta)**(i-1)} - Do*theta
+c******************************************************************************
+ implicit real*8 (a-h,o-z)
+ include 'Mol.com'
+
+
+c*****Here is the default small list of ions and molecules;
+c there are 30 of them
+c P(H) = p(H) + p(H+) + 2p(H_2) + p(CH) + p(NH) + p(OH) + p(MgH) + 2p(H_2O) + p(HF)
+c P(C) = p(C) + p(C+) + p(CH) + p(C_2) + p(CN) + p(CO) + p(CO_2)
+c P(N) = p(N) + p(N+) + p(NH) + p(CN) + 2p(N_2) + p(NO)
+c P(O) = p(O) + p(O+) + p(OH) + p(CO) + p(ON) + 2p(O_2) + 2p(CO_2)
+c P(F) = p(F) + p(F+) + p(HF)
+c P(Mg) = p(Mg) + p(Mg+) + p(MgH) + p(MgO)
+c P(Al) = p(Al) + p(Al+) + p(AlH) + p(AlOH)
+c P(Si) = p(Si) + p(Si+) + p(SiH) + p(SiO)
+c P(Ti) = p(Ti) + p(Ti+) + p(TiH) + p(TiO)
+c p(Fe) = p(Fe) + p(Fe+) + p(FeH) + p(FeO)
+ data (smallmollist(i),i=1,110)/
+ . 1.1, 2.1, 6.1, 7.1, 8.1, 9.1,
+ . 12.1, 13.1, 14.1, 22.1, 26.1, 101.0,
+ . 106.0, 107.0, 108.0, 109.0, 112.0, 113.0,
+ . 114.0, 126.0, 606.0, 607.0, 608.0, 707.0,
+ . 708.0, 808.0, 10108.0, 60808.0, 812.0, 822.0,
+ . 80*0.0/
+c data (smallmollist(i),i=1,110)/
+c . 1.1, 6.1, 7.1, 8.1, 101.0, 106.0,
+c . 107.0, 108.0, 606.0, 607.0, 608.0, 707.0,
+c . 708.0, 808.0, 10108.0, 60808.0,
+c . 94*0.0/
+
+
+c*****Here is the default large list of ions and molecules;
+c there are 59 of them
+c P(H) = p(H) + p(H+) + 2p(H_2) + p(CH) + p(NH) + p(OH) + p(MgH) + p(AlH)
+c + p(SiH) + p(PH) + p(SH) + p(ClH) + p(CaH) + p(CrH)
+c + p(FeH) + 2p(CH_2) + 2p(NH_2) + 2p(H_2O) + 2p(PH_2)
+c + 2p(SH_2) + p(HCO) + p(MgOH) + p(AlOH) + p(CaOH) + p(HF)
+c P(He) = p(He) + p(He+)
+c P(C) = p(C) + p(C+) + p(CO) + p(CH) + 2p(CH_2) + p(HCO) + p(CN)
+c + p(CS) + p(CO_2)
+c P(N) = p(N) + p(N+) + 2p(N_2) + p(NH) + p(NH_2) + p(CN) + p(NO)
+c + p(SiO) + p(PN) + p(SN)
+c P(O) = p(O) + p(O+) + p(CO) + p(OH) + p(H_2O) + p(HCO) + p(MgOH)
+c + p(AlOH) + p(CaOH) + 2p(CO_2) + p(NO) + 2p(O_2)
+c + p(MgO) + p(SiO) + p(PO) + p(SO) + p(TiO) + p(VO) + p(FeO)
+c P(F) = p(F) + p(F+) + p(HF)
+c P(Mg) = p(Mg) + p(Mg+) + p(MgH) + p(MGOH) + p(MgO)
+c P(Al) = p(Al) + p(Al+) + p(AlH) + p(AlOH)
+c P(Si) = p(Si) + p(Si+) + p(SiH) + p(SiO) + p(SiS)
+c P(P) = p(P) + p(P+) + p(PH) + p(PH_2) + p(PN) + p(PO)
+c P(S) = p(S) + p(S+) + p(SH) + p(SH_2) + p(SC) + p(SN) + P(SO) + p(SiS)
+c P(Cl) = p(Cl) + p(Cl+) + p(ClH)
+c P(Ca) = p(Ca) + P(Ca+) + p(CaH) + p(CaO)
+c P(Ti) = p(Ti) + p(Ti+) + p(TiH) + p(TiO)
+c P(V) = p(V) + p(V+) + p(VO)
+c P(Cr) = p(Cr) + p(Cr+) + p(CrH)
+c p(Fe) = p(Fe) + p(Fe+) + p(FeH) + p(FeO)
+ data (largemollist(i),i=1,110)/
+ . 1.1, 2.1, 6.1, 7.1, 8.1, 9.1,
+ . 12.1, 13.1, 14.1, 15.1, 16.1, 17.1,
+ . 20.1, 22.1, 23.1, 24.1, 26.1,
+ . 101.0, 106.0, 107.0, 108.0, 109.0, 112.0,
+ . 113.0, 114.0, 115.0, 116.0, 117.0, 120.0,
+ . 124.0, 126.0, 10106.0, 10107.0, 10108.0, 10115.0,
+ . 10116.0, 10608.0, 10812.0, 10813.0, 10820.0, 606.0,
+ . 607.0, 608.0, 616.0, 60808.0, 707.0, 708.0,
+ . 714.0, 715.0, 716.0, 808.0, 812.0, 814.0,
+ . 815.0, 816.0, 822.0, 823.0, 826.0, 1416.0,
+ . 51*0.0/
+
+c*****Here are polynomial coefficients to match the partition functions
+c for H_2O and CO_2 that are found at the HITRAN site:
+c https://hitran.org/data/Q/q1.txt and https://hitran.org/data/Q/q7.txt
+c These are expressed as simple polynomials or the form:
+c u(T) = c(1)*T^0 + c(2)*T^1 + c(3)*T^2 + c(4)*T^3 + c(5)*T^4
+ data (h2ocoeff(i),i=1,5)/ 2.01999d+00, 1.36468d-03,
+ . -3.70508d-07, 6.74255d-11, -4.94970d-15/
+ data (co2coeff(i),i=1,5)/ 2.00071d+00, 1.79927d-03,
+ . -4.06396d-07, 6.00864d-11, -3.84741d-15/
+
+
+ data ((datmol(i,j),i=1,7),j=1,10)/
+ 1 101.0, 4.4781,12.1174, -1.0476, 1.6851, -5.5831, 4.0060,
+ 2 106.0, 3.4650,11.5335, -0.5211, -0.7475, 0.1494, -0.1967,
+ 3 107.0, 3.4700,11.4657, -0.7265, -0.6439, 0.0004, 0.1269,
+ 4 108.0, 4.3920,11.8018, -0.8525, -0.5525, 0.1625, -0.1935,
+ 5 109.0, 5.8690,12.2897, -0.9174, -0.6416, 0.1616, -0.1222,
+ 6 111.0, 1.8800,10.7189, -0.8053, 4.1674,-12.8321, 10.8590,
+ 7 112.0, 1.3400,10.2878, -0.3455, 0.1677, -3.8628, 4.7348,
+ 8 113.0, 3.0600,11.4876, -0.4024, -0.4809, -1.6283, 2.5415,
+ 9 114.0, 3.0600,11.2586, -0.6758, -0.5870, 0.0669, 0.3139,
+ * 115.0, 3.3000,11.3387, -0.2112, 0.5964, 0.2027, 0.2323/
+ data ((datmol(i,j),i=1,7),j=11,20)/
+ 1 116.0, 3.5500,11.4380, -0.7731, -0.4785, 0.1716, -0.2326,
+ 2 117.0, 4.4336,11.9042, -0.8250, -0.6309, 0.1545, -0.1999,
+ 3 120.0, 1.7000,10.1987, -0.9426, 1.8085, -4.6629, 3.4971,
+ 4 124.0, 2.1700,10.4501, -3.4047, -2.5032, 1.6933, -2.1073,
+ 5 125.0, 1.3100, 9.7219, -3.9379, -3.4116, 0.6378, -3.0173,
+ 6 126.0, 2.4100,12.1214, 0.9531, 2.3351, -0.2231, 3.0718,
+ 7 128.0, 2.7000,11.9592, -0.9476, -0.4685, 0.8228, 0.2487,
+ 8 129.0, 2.8400,11.3419, -1.3372, -0.6389, 1.5957, -0.4408,
+ 9 10106.0, 7.9400,23.8688, -1.7944, 4.4565,-10.8615, 6.6375,
+ * 10107.0, 7.4400,23.7463, -1.7687, 4.2349,-12.2375, 8.6009/
+ data ((datmol(i,j),i=1,7),j=21,30)/
+ 1 10108.0, 9.6221,24.6063, -1.8370, 3.9590,-10.9331, 7.4896,
+ 2 10115.0, 6.4895,23.0957, -2.0802, 5.0222,-10.7703, 5.8343,
+ 3 10116.0, 7.5946,23.8619, -1.7009, 4.4792,-11.4475, 7.2724,
+ 4 10508.0,12.7425,25.2365, -1.2673, 5.1472,-12.0672, 7.6325,
+ 5 10607.0,13.2363,25.1400, -1.3548, 5.4650,-12.6262, 7.5607,
+ 6 10608.0,11.8560,24.6494, -1.6665, 4.8174,-10.9079, 6.7311,
+ 7 10708.0, 8.6140,24.4465, -1.3261, -0.5924, 0.0156, -0.7950,
+ 8 10811.0, 8.0150,23.3475, -1.4238, 7.1752,-17.8186, 13.4471,
+ 9 10812.0, 8.0735,23.3316, -1.3691, 6.1267,-15.3175, 11.1568,
+ * 10813.0,10.1252,25.2641, -1.4342, 5.1091,-13.2682, 9.2414/
+ data ((datmol(i,j),i=1,7),j=31,40)/
+ 1 10819.0, 8.1892,23.3235, -1.9306, 8.6260,-17.6081, 10.5153,
+ 2 10820.0, 8.7035,23.2006, -1.9644, 8.3448,-17.4669, 10.8898,
+ 3 10856.0, 9.0621,23.3508, -2.9133, 7.9864,-14.7824, 10.4060,
+ 4 508.0, 8.2800,12.6247, -0.6958, -0.4147, 0.2800, -0.4535,
+ 5 606.0, 6.2100,12.4677, -0.4434, -0.0516, -0.1304, -0.0555,
+ 6 607.0, 7.7600,12.4439, -0.4823, -0.4724, -1.1721, 1.3124,
+ 7 608.0,11.0920,13.2412, -0.8502, -0.0724, -0.2098, -0.2096,
+ 8 614.0, 4.6400,11.8943, -1.2037, 2.5280, -5.4728, 3.5183,
+ 9 615.0, 6.8950,13.0550, 1.1581, 2.9371, 0.6616, 1.9298,
+ * 616.0, 7.3550,12.8508, -0.7689, -0.4254, 1.9738, -2.7599/
+ data ((datmol(i,j),i=1,7),j=41,50)/
+ 1 60606.0,13.8610,26.3157, -1.9852, 4.7933,-10.1191, 6.4350,
+ 2 60614.0,13.1966,25.7482, -0.8673, 6.1588,-14.8609, 10.8245,
+ 3 60717.0,12.2076,25.3546, -0.9498, 6.1809,-13.9272, 8.7748,
+ 4 60808.0,16.5382,26.9665, -1.5802, 5.2319,-12.8507, 7.2799,
+ 5 61616.0,11.9993,26.2469, -1.0515, 6.3688,-12.9191, 7.5525,
+ 6 707.0, 9.7594,12.8868, -0.8861, 0.2644, -1.4001, 0.9645,
+ 7 708.0, 6.4968,11.9347, -0.7631, 0.0848, -0.8149, 0.4636,
+ 8 709.0, 2.8190,11.4441, -1.2536, -0.9028, -0.5407, -0.8453,
+ 9 714.0, 4.5100,11.9190, -0.7171, -0.7889, -1.6147, 1.2567,
+ * 715.0, 7.1110,12.1020, -1.2837, 0.4612, -1.4609, 0.1464/
+ data ((datmol(i,j),i=1,7),j=51,60)/
+ 1 716.0, 4.8000,11.9264, -1.0597, 2.7095, -6.0355, 3.6858,
+ 2 70708.0,11.4400,25.8228, -1.8022, 5.4142,-13.7572, 7.8651,
+ 3 70808.0, 9.6210,25.4890, -2.1013, 4.7855,-12.0992, 6.7146,
+ 4 808.0, 5.1156,12.8763, -0.4923, -0.5474, 0.2097, -0.3337,
+ 5 811.0, 3.0790,11.1443, 0.1006, 1.3407, -0.8726, 1.1604,
+ 6 812.0, 3.5300,10.7965, -0.4336, 4.5543, -9.6555, 6.8587,
+ 7 813.0, 5.2700,12.2111, -0.5018, -0.0903, -1.3613, 1.7974,
+ 8 814.0, 8.2600,12.9276, -0.7698, -0.5315, 2.1774, -2.8482,
+ 9 815.0, 6.0710,11.9149, -1.0730, 0.4169, -0.8595, -0.0207,
+ * 816.0, 5.3590,12.3424, -0.8964, 2.5742, -6.2111, 3.7515/
+ data ((datmol(i,j),i=1,7),j=61,70)/
+ 1 817.0, 2.7450,11.8129, -1.0573, 2.2239, -5.7356, 3.2844,
+ 2 820.0, 4.5310,11.7806, 1.6875, 3.1813, -5.1106, 4.8826,
+ 3 821.0, 6.9600,12.5239, -1.2329, 1.5239, -1.9903, 0.4735,
+ 4 822.0, 6.8700,12.3189, -1.8737, 4.2408, -7.4936, 3.3890,
+ 5 823.0, 6.4100,12.8103, -0.5642, -0.5910, -2.5261, 3.9417,
+ 6 826.0, 4.2000,12.5333, -1.0582, 1.0158, -1.5253, 0.7221,
+ 7 839.0, 7.2900,12.4455, -1.3319, 1.0692, 0.0949, -2.0131,
+ 8 840.0, 7.8500,12.4688, -1.0832, 0.0935, -0.2133, 0.5480,
+ 9 856.0, 5.4410,11.5981, -2.2831, -1.3418, 4.2093, -4.0635,
+ * 857.0, 8.2300,12.1926, 0.1654, -0.8084, -1.0001, 1.1994/
+ data ((datmol(i,j),i=1,7),j=71,80)/
+ 1 80814.0,13.0355,26.5705, -1.1245, 6.0979,-12.6131, 7.8414,
+ 2 80816.0,11.1405,25.9338, -1.3799, 5.5465,-11.7480, 7.0670,
+ 3 80822.0,13.2915,25.9435, -2.1804, 7.1450,-13.0296, 7.9278,
+ 4 80839.0,15.2000,25.8616, -1.4066, -0.5348, 2.4526, -1.0943,
+ 5 80840.0,14.4650,25.6438, -2.2794, 6.4569,-11.9176, 7.3456,
+ 6 80857.0,21.1510,31.0796, 10.7083, 13.0309, 9.1626, 10.4251,
+ 7 81313.0,10.9653,24.8867, -0.8364, 6.6875,-15.6083, 11.6178,
+ 8 909.0, 1.5920,12.6197, -0.4363, -0.5840, 0.4907, -0.6261,
+ 9 911.0, 4.9530,11.4755, -0.4941, 0.6264, -1.1793, 0.5988,
+ * 912.0, 3.2000, 9.4953, -4.2045, -4.0612, -3.2308, -3.0520/
+ data ((datmol(i,j),i=1,7),j=81,90)/
+ 1 913.0, 6.8900,12.2405, -0.4662, -0.3499, -0.6568, 1.0680,
+ 2 914.0, 5.5700,12.0156, -0.5029, -0.1059, 0.3137, 0.0030,
+ 3 916.0, 3.3380,11.6730, -0.9068, -0.8140, -0.0380, -0.8173,
+ 4 917.0, 2.6160,12.2059, 0.4295, -3.9612, 6.8690, -4.3459,
+ 5 1111.0, 0.7300,10.2142, -0.5498, 1.0576, -2.8013, 1.4272,
+ 6 1117.0, 4.2300,11.0824, -0.4354, 1.4015, -6.7895, 7.3949,
+ 7 1216.0, 2.4000,11.3114, -0.5242, 0.5655, -3.1955, 3.8100,
+ 8 1217.0, 2.7010,10.2253, -1.7707, -1.1903, -1.3832, -0.9560,
+ 9 1313.0, 1.5500,11.3645, -0.1608, 0.1321, -3.2955, 4.3483,
+ * 1316.0, 3.8400,11.9118, -0.4891, -0.0108, -1.2859, 1.7739/
+ data ((datmol(i,j),i=1,7),j=91,100)/
+ 1 1317.0, 5.1200,11.8263, -0.3140, -1.0244, 0.8982, -0.1197,
+ 2 1414.0, 3.2100,12.1806, -0.6731, -0.1732, 0.0349, 0.4326,
+ 3 1416.0, 6.4200,12.6372, -0.7285, -0.0244, 0.8566, -1.1574,
+ 4 1417.0, 4.0020,11.7232, -0.2951, 0.1824, 0.8534, -0.3405,
+ 5 1515.0, 5.0330,12.2546, -1.1717, 1.4643, -1.9459, 0.8396,
+ 6 1516.0, 5.6370,12.5482, 1.4333, 3.0823, 0.9032, 2.0434,
+ 7 1616.0, 4.3693,12.3238, -0.9114, 2.7995, -6.1180, 3.5118,
+ 8 1617.0, 2.7490,11.8411, -0.0001, 0.5709, 0.7753, 0.0580,
+ 9 1622.0, 4.7500,11.6639, -1.3994, 1.3016, -1.2659, 0.5035,
+ * 1717.0, 2.4760,12.2664, -0.5351, -0.6211, 0.7092, -0.7675/
+ data ((datmol(i,j),i=1,7),j=101,110)/
+ 1 2016.0, 3.4600,10.8548, 0.2371, 3.1884, -8.1647, 5.1342,
+ 2 2616.0, 3.1000,11.3327, -1.5519, 0.5150, -1.5570, -0.0107,
+ 3 56*0.0/
+
+ end
+
+
+
+
+
+
+
+
generated by cgit (git 2.34.1) at 2025-04-28 18:49:55 -0400