Table 7 Predicted and observed data on molar entropy (J mol−1 K−1), reduced molar enthalpy (kJ mol−1), reduced molar Gibbs free energy (J mol−1 K−1) and constant pressure molar heat capacity (J mol−1 K−1) for the KBr (X 1Σ+) molecule.
From: Bound-state energy spectrum and thermochemical functions of the deformed Schiöberg oscillator
T (K) | Entropy | Enthalpy | – RGFEa | CPHCb | T (K) | Entropy | Enthalpy | – RGFEa | CPHCb | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S | SNIST | Hscaled | HNIST | Gscaled | GNIST | Cp | CpNIST | S | SNIST | Hscaled | HNIST | Gscaled | GNIST | Cp | CpNIST | ||
300 | 250.761 | 255.952 | 0.068 | 0.069 | 250.533 | 255.723 | 36.932 | 37.076 | 3100 | 339.981 | 344.027 | 108.383 | 106.407 | 305.018 | 309.702 | 39.853 | 38.816 |
350 | 256.471 | 261.675 | 1.921 | 1.925 | 250.983 | 256.175 | 37.155 | 37.180 | 3200 | 341.247 | 345.261 | 112.372 | 110.293 | 306.131 | 310.794 | 39.932 | 38.898 |
400 | 261.444 | 266.645 | 3.783 | 3.786 | 251.987 | 257.180 | 37.316 | 37.258 | 3300 | 342.477 | 346.459 | 116.369 | 114.187 | 307.214 | 311.857 | 40.012 | 38.982 |
450 | 265.846 | 271.037 | 5.652 | 5.651 | 253.287 | 258.480 | 37.440 | 37.319 | 3400 | 343.673 | 347.624 | 120.374 | 118.090 | 308.269 | 312.892 | 40.091 | 39.067 |
500 | 269.796 | 274.972 | 7.526 | 7.518 | 254.744 | 259.936 | 37.541 | 37.368 | 3500 | 344.836 | 348.757 | 124.387 | 122.001 | 309.297 | 313.900 | 40.170 | 39.152 |
600 | 276.656 | 281.792 | 11.289 | 11.259 | 257.841 | 263.028 | 37.701 | 37.447 | 3600 | 345.969 | 349.862 | 128.408 | 125.920 | 310.300 | 314.884 | 40.249 | 39.237 |
700 | 282.477 | 287.569 | 15.066 | 15.007 | 260.955 | 266.131 | 37.829 | 37.508 | 3700 | 347.073 | 350.938 | 132.437 | 129.848 | 311.279 | 315.844 | 40.328 | 39.320 |
800 | 287.536 | 292.581 | 18.854 | 18.760 | 263.968 | 269.131 | 37.940 | 37.561 | 3800 | 348.149 | 351.987 | 136.474 | 133.784 | 312.235 | 316.781 | 40.408 | 39.402 |
900 | 292.011 | 297.008 | 22.653 | 22.519 | 266.840 | 271.988 | 38.041 | 37.607 | 3900 | 349.200 | 353.012 | 140.519 | 137.728 | 313.169 | 317.697 | 40.487 | 39.482 |
1000 | 296.024 | 300.973 | 26.462 | 26.281 | 269.562 | 274.691 | 38.136 | 37.651 | 4000 | 350.226 | 354.013 | 144.571 | 141.680 | 314.083 | 318.593 | 40.566 | 39.558 |
1100 | 299.663 | 304.563 | 30.280 | 30.049 | 272.135 | 277.246 | 38.226 | 37.694 | 4100 | 351.229 | 354.990 | 148.632 | 145.640 | 314.977 | 319.468 | 40.645 | 39.632 |
1200 | 302.992 | 307.845 | 34.107 | 33.820 | 274.570 | 279.661 | 38.314 | 37.735 | 4200 | 352.209 | 355.946 | 152.700 | 149.606 | 315.852 | 320.326 | 40.724 | 39.701 |
1300 | 306.063 | 310.867 | 37.943 | 37.596 | 276.876 | 281.947 | 38.400 | 37.776 | 4300 | 353.168 | 356.881 | 156.777 | 153.580 | 316.708 | 321.165 | 40.803 | 39.766 |
1400 | 308.911 | 313.668 | 41.787 | 41.375 | 279.063 | 284.114 | 38.484 | 37.817 | 4400 | 354.107 | 357.796 | 160.861 | 157.559 | 317.548 | 321.987 | 40.882 | 39.826 |
1500 | 311.569 | 316.278 | 45.640 | 45.159 | 281.143 | 286.172 | 38.568 | 37.859 | 4500 | 355.027 | 358.692 | 164.953 | 161.545 | 318.370 | 322.793 | 40.961 | 39.881 |
1600 | 314.061 | 318.723 | 49.501 | 48.947 | 283.123 | 288.131 | 38.650 | 37.902 | 4600 | 355.928 | 359.569 | 169.053 | 165.535 | 319.177 | 323.583 | 41.040 | 39.930 |
1700 | 316.407 | 321.022 | 53.370 | 52.740 | 285.013 | 289.999 | 38.732 | 37.946 | 4700 | 356.811 | 360.428 | 173.161 | 169.530 | 319.969 | 324.358 | 41.119 | 39.973 |
1800 | 318.623 | 323.193 | 57.247 | 56.536 | 286.819 | 291.783 | 38.814 | 37.991 | 4800 | 357.678 | 361.270 | 177.277 | 173.530 | 320.745 | 325.118 | 41.198 | 40.010 |
1900 | 320.724 | 325.248 | 61.132 | 60.338 | 288.549 | 293.491 | 38.895 | 38.038 | 4900 | 358.528 | 362.095 | 181.401 | 177.532 | 321.508 | 325.864 | 41.277 | 40.041 |
2000 | 322.721 | 327.200 | 65.026 | 64.144 | 290.208 | 295.128 | 38.975 | 38.087 | 5000 | 359.363 | 362.904 | 185.532 | 181.538 | 322.256 | 326.597 | 41.356 | 40.065 |
2100 | 324.624 | 329.060 | 68.927 | 67.955 | 291.802 | 296.700 | 39.056 | 38.139 | 5100 | 360.183 | 363.698 | 189.672 | 185.545 | 322.992 | 327.317 | 41.435 | 40.084 |
2200 | 326.443 | 330.835 | 72.837 | 71.772 | 293.335 | 298.212 | 39.136 | 38.193 | 5200 | 360.988 | 364.476 | 193.819 | 189.554 | 323.715 | 328.024 | 41.514 | 40.095 |
2300 | 328.184 | 332.534 | 76.755 | 75.594 | 294.813 | 299.667 | 39.216 | 38.250 | 5300 | 361.779 | 365.240 | 197.975 | 193.564 | 324.426 | 328.719 | 41.593 | 40.100 |
2400 | 329.855 | 334.163 | 80.680 | 79.422 | 296.238 | 301.071 | 39.296 | 38.310 | 5400 | 362.558 | 365.990 | 202.138 | 197.574 | 325.125 | 329.402 | 41.672 | 40.099 |
2500 | 331.461 | 335.728 | 84.614 | 83.256 | 297.615 | 302.426 | 39.376 | 38.373 | 5500 | 363.323 | 366.726 | 206.309 | 201.584 | 325.812 | 330.074 | 41.751 | 40.091 |
2600 | 333.007 | 337.235 | 88.556 | 87.097 | 298.947 | 303.736 | 39.456 | 38.439 | 5600 | 364.076 | 367.448 | 210.488 | 205.592 | 326.489 | 330.735 | 41.830 | 40.078 |
2700 | 334.497 | 338.687 | 92.505 | 90.944 | 300.236 | 305.004 | 39.535 | 38.508 | 5700 | 364.817 | 368.157 | 214.675 | 209.599 | 327.155 | 331.385 | 41.909 | 40.058 |
2800 | 335.937 | 340.088 | 96.463 | 94.798 | 301.486 | 306.232 | 39.615 | 38.581 | 5800 | 365.547 | 368.853 | 218.870 | 213.603 | 327.810 | 332.025 | 41.988 | 40.032 |
2900 | 337.328 | 341.444 | 100.428 | 98.660 | 302.698 | 307.423 | 39.694 | 38.657 | 5900 | 366.265 | 369.537 | 223.073 | 217.605 | 328.456 | 332.655 | 42.067 | 40.000 |
3000 | 338.675 | 342.756 | 104.401 | 102.530 | 303.875 | 308.579 | 39.774 | 38.735 | 6000 | 366.973 | 370.209 | 227.283 | 221.603 | 329.092 | 333.276 | 42.146 | 39.963 |
