! THEORETICAL TRANSPORT ! ! Prepared by Jasper, Miller, & Klippenstein ! 1/26/15 ! ! This file follows CHEMKIN's transport database format, with columns showing ! the species name followed by: ! 1) A geometry parameter, indicating ! 0: an atom ! 1: a linear molecule ! 2: a nonlinear molecule ! 2) epsilon (K), the Lennard-Jones well depth ! 3) sigma (A), the Lennard-Jones collision diameter ! 4) mu (Debye), the dipole moment ! 5) alpha (A^3), the polarizability ! 6) Z_rot, the rotational relaxation collision number at 298 K ! ! Parameters for A+N2 were calculated. The pure gas A+A parameters listed below were ! obtained by reversing the combining rules using the computed values for N2+N2. ! ! Best fit 12/6 LJ parameters to the "exact classical" diffusion coefficient in ! Jasper, Kamarchik, Miller, & Klippenstein, JCP, 141, 124313 (2014) H 0 541.672 1.530 0.000 0.666 0 H2 1 304.690 2.190 0.000 0.775 280 ! ! Calculated using the MP2/a'dz PES and the "1-D optimizations" method of ! Jasper & Miller, C&F 161, 101-110 (2014) HE 0 11.442 2.715 0.000 0.204 2 AR 0 127.697 3.462 0.000 1.609 2 N2 1 97.839 3.610 0.000 1.756 4 C 0 1609.601 1.849 0.000 1.748 0 CH 1 569.314 2.676 1.489 2.271 0 CH2 2 289.283 3.458 0.593 2.137 0 CH2(S) 2 663.955 3.225 1.668 2.412 0 CH3 2 346.192 3.535 0.000 2.354 0 CH4 2 435.921 3.575 0.000 2.454 13 C2 1 2198.288 3.097 0.000 5.278 4 C2H 1 952.577 3.469 0.771 3.371 2.5 C2H2 1 902.442 3.655 0.000 3.397 2.5 CH2C 2 824.929 3.767 2.370 3.619 2.5 C2H3 2 862.368 3.801 0.689 3.884 1 C2H4 2 901.989 3.893 0.000 4.030 1.5 C2H5 2 850.569 4.048 0.306 4.135 1.5 C2H6 2 900.937 4.107 0.000 4.203 1.5 C3H 1 1442.832 3.857 3.447 5.468 1 CHCCH 1 1586.168 4.003 0.507 5.464 1 CHCCH(S) 1 1553.210 3.938 2.443 5.946 1 CH2CC 1 1763.289 3.929 4.197 5.649 1 c-CHCCH 1 1826.559 3.847 3.424 4.628 1 CH2CCH 2 1457.899 4.060 0.101 5.606 1 CH2CCH2 2 1506.911 4.148 0.000 5.937 1 CH3CCH 2 1526.051 4.140 0.763 5.314 1 c-CHCH2CH 2 1862.492 3.984 0.438 5.081 1 CH2CHCH2 2 1156.257 4.349 0.049 6.034 0 CH3CCH2 2 1421.402 4.247 0.882 5.883 0 CH3CHCH 2 1352.454 4.310 0.750 5.779 0 c-CH2CHCH2 2 1569.421 4.145 0.644 5.309 0 CH3CHCH2 2 1434.164 4.340 0.362 5.876 0 c-CH2CH2CH2 2 1625.205 4.193 0.002 5.369 0 CH3CH2CH2 2 1280.940 4.495 0.334 5.938 1 CH3CHCH3 2 1279.724 4.502 0.256 5.963 1 C3H8 2 1298.571 4.582 0.089 5.987 1 C4H 1 2520.936 4.064 0.865 7.180 1 !C4H;pi 1 2520.936 4.064 4.542 7.817 1 CHCCCH 1 2165.650 4.106 0.000 7.110 1 CH2CCCH 2 2263.598 4.260 0.397 7.983 1 CHCHCCH 2 2124.236 4.233 0.399 7.101 1 CH2CHCCH 2 2097.868 4.362 0.406 7.352 1 CH2CCCH2 2 2322.704 4.295 0.000 8.574 1 c-C(CH2)CHCH 2 2568.290 4.236 1.982 7.176 1 CH2CHCCH2 2 2012.212 4.550 0.133 8.202 1 CH3CHCCH 2 1955.073 4.483 0.602 7.546 1 CH2CHCHCH 2 1929.785 4.503 0.626 7.901 1 CH3CCCH2 2 2142.506 4.470 0.907 7.768 1 c-CH2CHCHCH 2 2200.555 4.432 0.052 6.956 1 CH2CHCHCH2 2 2085.089 4.514 0.000 8.099 1 CH2CCHCH3 2 2006.445 4.620 0.407 7.890 1 CH3CCCH3 2 2196.923 4.491 0.001 7.288 1 CH3CH2CCH 2 1892.314 4.563 0.772 7.164 1 CH2CHCHCH3 2 1746.327 4.690 0.000 0.000 1 CH3C(CH2)2 2 1681.764 4.636 0.000 0.000 1 CH3CH2CHCH 2 1852.905 4.652 0.703 7.458 1 CH2CHCH2CH2 2 1836.452 4.687 0.513 7.510 1 CH3CCHCH3 2 1954.874 4.589 0.650 7.850 1 (CH3)2CCH 2 1798.258 4.747 1.023 7.600 1 (CH3)2CCH2 2 1813.702 4.818 0.499 7.697 1 CH3CHCHCH3 2 1971.548 4.718 0.000 7.752 1 CH2CHCH2CH3 2 1799.513 4.761 0.366 7.726 1 (CH3)3C 2 1693.032 4.878 0.216 7.931 1 CH3CH2CHCH3 2 1673.769 4.933 0.286 7.801 1 (CH3)2CHCH2 2 1567.345 4.959 0.338 7.773 1 CH3CH2CH2CH2 2 1733.386 4.854 0.299 7.738 1 (CH3)2CHCH3 2 1583.309 5.026 0.142 7.784 1 CH3CH2CH2CH3 2 1657.880 4.929 0.000 7.792 1 ! O 0 235.686 2.485 0.000 0.744 0 OH 1 514.598 2.582 1.635 1.077 0 H2O 2 637.056 2.943 1.851 1.407 4 CO 1 565.618 3.355 0.107 1.957 1.8 HCO 2 745.695 3.394 1.627 2.561 2 CH2O 2 934.661 3.408 2.381 2.612 2 CHOH 2 951.628 3.478 1.548 3.049 2 CHOH(T) 2 951.628 3.478 1.548 3.049 2 CH2OH 2 929.368 3.598 1.465 3.128 1 CH3O 2 775.034 3.635 1.997 2.954 1 CH3OH 2 1036.168 3.694 1.679 3.117 1 CCO 1 1269.249 3.583 1.461 4.122 1 HCCO 2 1409.346 3.675 1.574 4.318 1 CH2CO 2 1475.676 3.761 1.404 4.320 1 CHCHO 2 531.467 4.070 1.404 4.320 1 CHCOH 2 1726.941 3.697 1.572 4.191 2 CHCHOH 2 1331.869 3.972 0.795 4.678 1 CH2CHO 2 1330.318 3.929 2.919 4.561 2 CH3CO 2 1181.931 3.980 2.448 4.496 2 CH2COH 2 1409.653 3.955 1.209 4.797 2 c-CHOCH2 2 1634.394 3.804 1.710 4.145 2 CH3CHO 2 1382.375 4.046 2.770 4.473 2 CH2CHOH 2 1413.661 4.070 1.014 4.797 2 c-CH2CH2O 2 1732.165 3.872 1.926 4.216 2 CH2CH2OH 2 1382.739 4.169 1.576 4.868 1.5 CH3CHOH 2 1318.091 4.196 1.287 4.930 1.5 CH3CH2O 2 1253.174 4.223 2.046 4.774 1.5 CH3OCH2 2 1215.277 4.210 1.361 5.066 1.5 CH3CH2OH 2 1409.021 4.226 1.596 4.909 1.5 CH3OCH3 2 1345.904 4.293 1.324 4.943 1.5 CHCCO 2 1944.705 3.864 1.508 6.450 1 CCCHO 2 1762.792 3.995 0.000 0.000 1 CH2CCO 2 2293.151 4.010 2.303 6.438 1 CHCCHO 2 2001.712 4.120 2.792 5.694 1 CH2CHCO 2 1953.280 4.242 1.099 6.531 1 CH2CCHO 2 2044.326 4.202 3.271 6.438 1 CHCHCHO 2 1834.129 4.277 2.995 6.139 1 CH2CHCHO 2 1990.064 4.279 3.207 6.299 1 CH3CHCO 2 1965.261 4.314 1.823 6.094 1 c-CH2OCHCH 2 2319.078 4.167 1.396 5.734 1 c-CH2C(O)CH2 2 2080.933 4.223 2.909 5.729 1 CH3C(O)CH2 2 1783.857 4.495 3.019 6.190 1 c-CH(CH2)OCH2 2 1930.420 4.383 1.871 6.122 1 CH3CHCHO 2 1957.078 4.371 3.023 6.309 1 CH3CH2CO 2 1542.364 4.512 2.559 6.264 1 CH2C(OH)CH2 2 1894.738 4.406 0.000 0.000 1 CH2CHCH2O 2 1768.159 4.415 1.882 6.326 1 CH2OCHCH2 2 1797.881 4.417 0.674 6.685 1 CH2CH2CHO 2 1799.674 4.448 2.732 6.097 1 CH2CHCHOH 2 1880.863 4.458 0.000 0.000 1 c-CH2CH2CHO 2 2057.568 4.304 1.962 5.922 1 c-CH2CHCH2O 2 2071.120 4.315 1.788 5.874 1 CH3CH2CHO 2 1842.071 4.521 2.653 6.163 1 CH3COCH3 2 1839.794 4.568 2.955 6.212 1 CH2CHCH2OH 2 1986.907 4.584 1.776 6.522 1 CH3CHCHOH 2 2089.255 4.514 1.278 6.585 1 CH3C(OH)CH2 2 1882.705 4.486 0.631 6.621 1 c-CH2CH2CH2O 2 2117.987 4.362 1.986 5.904 1 c-CH2OCH(CH3) 2 1974.486 4.448 1.998 6.015 1 c-CH2CH2CH(OH) 2 1991.085 4.430 1.549 6.079 1 CH3CH2CH2O 2 1689.836 4.608 1.977 6.507 1 CH3CH(O)CH3 2 1605.038 4.666 2.063 6.631 1 CH3CH2CHOH 2 1781.616 4.600 1.243 6.804 1 CH3CHCH2OH 2 1858.168 4.575 1.587 6.667 1 CH2CH2CH2OH 2 1747.965 4.593 1.807 6.588 1 CH3C(OH)CH3 2 1640.650 4.671 1.451 6.915 1 CH3CH(OH)CH2 2 1592.485 4.689 1.463 6.709 1 CH2CH2OCH3 2 1672.703 4.665 1.232 6.595 1 CH3CH2OCH2 2 1650.963 4.662 1.408 6.814 1 CH3CHOCH3 2 1618.837 4.725 1.097 6.919 1 CH3CH2CH2OH 2 1847.343 4.635 1.678 6.636 1 (CH3)2CHOH 2 1581.874 4.759 1.673 6.685 1 CH3CH2OCH3 2 1620.653 4.789 1.234 6.781 1 ! O2 1 676.424 3.069 0.000 1.487 3.8 HO2 2 963.003 3.129 2.146 1.959 3.8 H2O2 2 1361.148 3.179 1.702 2.239 3.8 CO2 1 1201.184 3.386 0.000 2.598 2.1 OCOH 2 1250.801 3.600 2.854 3.334 2.1 !OCHO(B2) 2 767.671 3.503 0.000 0.000 2 OCHO 2 767.671 3.503 1.552 3.046 2 CHOO 2 1916.784 3.531 3.211 4.798 2 OCHOH 2 1325.130 3.700 1.438 3.330 2 CH2OO 2 1823.477 3.650 3.976 4.365 2 c-CH2OO 2 1781.856 3.566 2.553 3.210 2 OCH2OH 2 1248.670 3.878 1.372 3.682 2 CH3OO 2 1251.465 3.933 2.708 3.789 2 OHCH2OH 2 1409.636 3.880 0.059 3.825 2 CH3OOH 2 1515.877 3.969 0.303 4.067 2 3OCCO 1 1958.595 3.736 0.000 4.543 2 OCCHO 2 2010.845 3.900 2.597 4.984 2 OHCCO 2 2195.390 3.894 2.458 5.288 2 CCOOH 2 2079.148 3.917 3.300 4.939 2 OCHCHO 2 1818.974 4.088 0.000 4.673 2 c-C(O)OCH2 2 2122.934 3.927 3.300 4.475 2 OCCHOH 2 2141.970 3.968 1.959 4.970 2 OHCCOH 2 2767.074 3.745 1.975 4.879 2 CH3C(O)O 2 1555.141 4.155 3.262 4.220 2 OCOCH3 2 1704.818 4.123 2.560 4.971 2 OCHOCH2 2 1652.489 4.209 1.610 5.148 2 OCHCH2O 2 1497.579 4.207 0.000 0.000 2 CHCHOOH 2 2099.760 4.126 1.447 5.482 2 CH2CHOO 2 1762.424 4.104 2.615 5.892 2 CH2C(O)OH 2 1827.403 4.136 1.706 5.020 2 CH3C(O)OH 2 1884.383 4.189 1.683 5.053 2 CH3OCHO 2 1854.317 4.198 1.798 5.041 1 CH2C(OH)2 2 2089.324 4.188 1.670 5.539 1 CH3OCOH 2 1583.591 4.360 0.834 5.670 1 OCHCH2OH 2 1960.081 4.224 2.547 5.069 1 OHCHCHOH 2 2107.333 4.171 2.262 5.429 1 CH2CHOOH 2 2217.294 4.139 1.487 5.675 1 OHCHCH2OH 2 1665.527 4.362 1.346 5.681 1 CH3OCHOH 2 1672.125 4.340 1.696 5.714 1 !OHCH2OCH2 #N/A skipped 0.000 0.959 5.656 1 OHCH2CH2O 2 1703.453 4.359 1.781 5.440 1 CH3OCH2O 2 1633.580 4.386 1.565 5.406 1 CH3CH2OO 2 1729.734 4.282 2.808 5.516 1 CH2CH2OOH 2 1846.838 4.374 2.091 5.696 1 CH3CH2OOH 2 1929.148 4.363 1.844 5.778 1 CH3OOCH3 2 1761.326 4.483 1.669 5.882 1 ! O3 2 1758.196 3.302 0.550 2.820 1 OOOH 2 1444.279 3.514 1.025 3.136 1 OHOOH 2 1782.586 3.578 1.002 3.216 1 c-C(O)OO 2 1940.047 3.682 0.838 3.798 1 OC(O)O 2 2429.531 3.656 0.106 5.649 1 OCHOO 2 1559.197 3.918 1.538 4.071 1 OHC(O)O 2 2049.064 3.728 2.653 3.878 1 OCOOH 2 1800.574 3.890 2.551 4.268 1 OCHOOH 2 2022.313 3.896 1.462 4.166 1 OC(OH)2 2 1825.022 3.967 0.202 3.918 1 c-CH(OH)OO 2 1926.470 3.889 1.157 3.892 1 OCH2OOH 2 1690.517 4.118 0.961 4.507 1 OHCH2OO 2 1700.732 4.049 1.922 4.407 1 C(OH)3 2 1642.076 4.121 0.948 4.674 1 CH3OOO 2 1862.471 4.099 1.548 5.095 1 OHCH2OOH 2 2056.868 4.086 2.111 4.696 1 CH(OH)3 2 1661.415 4.160 1.525 4.514 1 CH3OOOH 2 1979.445 4.164 1.253 4.989 1 ! CH2OCHO 2 1720.845 4.139 0 0 1 CH3OCO 2 1602.365 4.182 0 0 1 CH2CCH2OH 2 1826.007 4.411 0 0 1 CH3CCHOH 2 2035.814 4.492 0 0 1 CH3C(OH)CH 2 1970.985 4.368 0 0 1 CH3C(O)CH3 2 1812.574 4.572 0 0 1