HH Singlet_Sigma_g state of the hydrogen molecule L. Wolniewicz Submitted to JCP Oct. 6, 1997 To be published January (?) `98 R E(R) dE/dR D(cm-1) E - E(old) E2' E1' 2.70 -0.6389092526 0.031160743 18294.022 -0.066 33.515 142.558 176.073 2.75 -0.6373623338 0.030642813 17954.513 33.457 221.180 254.637 2.80 -0.6358527804 0.029655760 17623.204 0.027 33.497 349.752 383.249 2.85 -0.6344049183 0.028186728 17305.435 33.646 534.336 567.981 2.90 -0.6330396377 0.026402552 17005.790 0.297 33.884 728.976 762.860 2.95 -0.6317625467 0.024748544 16725.501 34.132 820.126 854.258 3.00 -0.6305537246 0.023743675 16460.196 0.637 34.279 740.519 774.799 3.05 -0.6293743352 0.023554219 16201.349 34.270 565.191 599.461 3.10 -0.6281886251 0.023941678 15941.116 0.843 34.128 399.249 433.378 3.15 -0.6269762765 0.024565848 15675.036 33.911 281.783 315.694 3.20 -0.6257320322 0.025193168 15401.956 0.857 33.665 207.566 241.231 3.25 -0.6244588261 0.025710272 15122.520 33.420 162.056 195.476 3.30 -0.6231634372 0.026081060 14838.215 0.795 33.189 133.914 167.103 3.35 -0.6218531638 0.026304502 14550.643 32.978 116.014 148.992 3.40 -0.6205351793 0.026395118 14261.379 0.735 32.788 104.235 137.023 3.45 -0.6192155623 0.026370237 13971.756 32.619 96.168 128.787 3.50 -0.6178997603 0.026247748 13682.971 0.672 32.470 90.434 122.904 3.60 -0.6152966191 0.025768695 13111.648 0.613 32.227 82.940 115.167 3.70 -0.6127537627 0.025055672 12553.555 0.550 32.046 78.259 110.304 3.80 -0.6102909397 0.024177624 12013.028 0.500 31.918 74.979 106.897 3.90 -0.6079220657 0.023183629 11493.121 0.457 31.837 72.476 104.312 4.10 -0.6035018612 0.020983011 10522.998 0.407 31.787 68.721 100.508 4.20 -0.6014612725 0.019824842 10075.140 0.399 31.809 67.212 99.022 4.30 -0.5995373638 0.018651903 9652.891 0.402 31.858 65.860 97.718 4.40 -0.5977309249 0.017477401 9256.424 0.413 31.930 64.628 96.558 4.50 -0.5960415785 0.016311537 8885.655 0.429 32.022 63.495 95.518 4.60 -0.5944680641 0.015161818 8540.308 0.443 32.133 62.453 94.586 4.70 -0.5930084962 0.014033267 8219.970 0.457 32.259 61.503 93.761 4.80 -0.5916606024 0.012928638 7924.142 0.465 32.399 60.652 93.052 4.90 -0.5904219374 0.011848686 7652.286 0.472 32.553 59.916 92.469 5.00 -0.5892900669 0.010792514 7403.869 0.476 32.720 59.309 92.029 5.10 -0.5882627089 0.009758012 7178.390 0.478 32.899 58.847 91.746 5.20 -0.5873378352 0.008742330 6975.404 0.478 33.090 58.538 91.628 5.30 -0.5865137189 0.007742394 6794.531 0.478 33.292 58.386 91.678 5.50 -0.5851622830 0.005779279 6497.926 0.470 33.732 58.508 92.240 5.60 -0.5846327532 0.004813029 6381.707 0.466 33.967 58.737 92.704 5.70 -0.5841993468 0.003857014 6286.586 0.461 34.212 59.031 93.242 5.80 -0.5838609605 0.002913084 6212.318 0.457 34.463 59.346 93.809 5.90 -0.5836162306 0.001984581 6158.606 0.452 34.720 59.637 94.356 6.00 -0.5834633904 0.001076194 6125.062 0.450 34.979 59.859 94.838 6.10 -0.5834001477 0.000193678 6111.182 35.237 59.977 95.215 6.20 -0.5834235976 -0.000656532 6116.328 0.448 35.493 59.963 95.456 6.30 -0.5835301764 -0.001467775 6139.720 35.742 59.803 95.545 6.40 -0.5837156622 -0.002233632 6180.429 0.452 35.981 59.495 95.477 6.50 -0.5839752220 -0.002948352 6237.396 36.210 59.049 95.259 6.60 -0.5843034955 -0.003607195 6309.444 0.461 36.424 58.484 94.908 6.70 -0.5846947086 -0.004206649 6395.305 36.623 57.825 94.448 6.80 -0.5851428021 -0.004744536 6493.650 0.477 36.806 57.097 93.903 7.00 -0.5861847646 -0.005633378 6722.334 0.497 37.121 55.539 92.660 7.20 -0.5873800719 -0.006280393 6984.674 0.523 37.368 53.977 91.345 7.40 -0.5886822135 -0.006705883 7270.461 0.554 37.552 52.514 90.067 7.60 -0.5900495832 -0.006937670 7570.564 0.592 37.681 51.200 88.881 7.80 -0.5914464712 -0.007006099 7877.145 0.648 37.762 50.043 87.805 8.00 -0.5928431961 -0.006940669 8183.691 0.701 37.803 49.034 86.837 8.20 -0.5942156998 -0.006768085 8484.921 37.811 48.157 85.968 8.40 -0.5955449282 -0.006511454 8776.653 37.792 47.394 85.186 8.60 -0.5968160655 -0.006190058 9055.635 37.751 46.728 84.479 8.80 -0.5980177740 -0.005819528 9319.380 37.693 46.147 83.840 9.00 -0.5991415240 -0.005412225 9566.014 1.142 37.621 45.641 83.262 9.20 -0.6001809489 -0.004977634 9794.142 37.538 45.201 82.740 9.40 -0.6011313358 -0.004522843 10002.728 37.446 44.824 82.270 9.60 -0.6019891838 -0.004052969 10191.003 37.345 44.505 81.850 9.80 -0.6027518617 -0.003571593 10358.392 37.237 44.241 81.478 10.00 -0.6034173257 -0.003081169 10504.444 2.207 37.123 44.029 81.152 10.20 -0.6039839482 -0.002583448 10628.804 37.002 43.864 80.866 10.40 -0.6044504316 -0.002079924 10731.185 36.875 43.738 80.613 10.60 -0.6048157678 -0.001572231 10811.367 3.477 36.740 43.639 80.379 10.80 -0.6050793274 -0.001062598 10869.211 4.104 36.598 43.548 80.147 11.00 -0.6052409881 -0.000554170 10904.692 4.814 36.449 43.442 79.891 11.10 -0.6052838456 -0.000301777 10914.098 5.277 36.372 43.375 79.747 11.30 -0.6052942914 0.000196233 10916.391 6.372 36.212 43.193 79.404 11.40 -0.6052624714 0.000440297 10909.407 6.975 36.129 43.071 79.200 11.60 -0.6051267416 0.000914366 10879.618 8.345 35.961 42.753 78.714 11.80 -0.6048985304 0.001363916 10829.531 9.969 35.790 42.326 78.116 12.10 -0.6043953702 0.001977989 10719.100 35.531 41.488 77.019 12.20 -0.6041882393 0.002163884 10673.640 35.446 41.165 76.611 12.30 -0.6039630249 0.002339530 10624.211 35.361 40.826 76.188 12.50 -0.6034625481 0.002658876 10514.369 17.216 35.197 40.116 75.313 12.60 -0.6031894469 0.002802276 10454.431 35.117 39.754 74.871 12.80 -0.6026029273 0.003056644 10325.704 34.964 39.035 73.999 12.90 -0.6022916467 0.003167965 10257.386 34.891 38.684 73.575 13.20 -0.6012980763 0.003442243 10039.323 34.686 37.701 72.387 13.30 -0.6009501526 0.003515161 9962.963 34.623 37.402 72.025 13.50 -0.6002346202 0.003635999 9805.921 34.504 36.851 71.355 13.60 -0.5998685388 0.003684940 9725.576 34.449 36.600 71.049 13.70 -0.5994979289 0.003726887 9644.236 34.396 36.365 70.761 13.80 -0.5991234781 0.003762320 9562.054 34.345 36.145 70.491 14.10 -0.5979829292 0.003834239 9311.732 34.207 35.575 69.782 14.20 -0.5975988352 0.003848200 9227.433 34.165 35.412 69.578 14.30 -0.5972135402 0.003857810 9142.871 34.125 35.261 69.387 14.40 -0.5968274913 0.003863464 9058.143 34.087 35.122 69.209 14.70 -0.5956684118 0.003859904 8803.754 33.984 34.764 68.748 14.80 -0.5952828039 0.003852857 8719.123 33.953 34.662 68.616 14.90 -0.5948980116 0.003843337 8634.671 33.924 34.569 68.492 15.00 -0.5945143080 0.003831559 8550.458 23.548 33.895 34.482 68.377 15.30 -0.5933716097 0.003784823 8299.665 33.819 34.259 68.078 15.40 -0.5929941107 0.003766048 8216.813 33.796 34.196 67.992 15.50 -0.5926185640 0.003745940 8134.390 33.774 34.138 67.911 15.60 -0.5922450950 0.003724629 8052.423 33.753 34.083 67.836 15.70 -0.5918737784 0.003702294 7970.928 33.733 34.033 67.766 15.90 -0.5911381255 0.003654859 7809.471 33.695 33.943 67.638 16.60 -0.5886436645 0.003469879 7262.001 33.590 33.715 67.305 16.70 -0.5882981630 0.003442006 7186.172 33.578 33.691 67.269 16.90 -0.5876155045 0.003385703 7036.345 33.554 33.648 67.202 17.10 -0.5869442112 0.003328936 6889.014 33.533 33.610 67.143 17.30 -0.5862831659 0.003272246 6743.931 33.514 33.576 67.091 17.40 -0.5859575151 0.003243795 6672.459 33.505 33.561 67.067 17.50 -0.5856346947 0.003215384 6601.608 33.497 33.548 67.044 17.60 -0.5853146821 0.003187024 6531.373 33.489 33.535 67.023 17.70 -0.5849971422 0.003158947 6461.681 33.481 33.522 67.003 17.80 -0.5846831658 0.003130577 6392.772 33.474 33.511 66.985 17.90 -0.5843715651 0.003102546 6324.383 33.467 33.501 66.967 18.00 -0.5840627896 0.003074631 6256.615 33.460 33.491 66.951 18.30 -0.5831530847 0.002991838 6056.958 33.442 33.465 66.907 18.50 -0.5825603013 0.002937515 5926.857 33.432 33.450 66.882 18.60 -0.5822679485 0.002910647 5862.693 33.427 33.443 66.870 18.70 -0.5819782731 0.002883982 5799.116 33.422 33.437 66.859 18.90 -0.5814068904 0.002831280 5673.712 33.414 33.426 66.840 19.00 -0.5811251499 0.002805242 5611.877 33.410 33.421 66.831 19.10 -0.5808454170 0.002779653 5550.483 33.406 33.416 66.822 19.20 -0.5805693305 0.002753899 5489.889 33.402 33.412 66.815 19.30 -0.5802952538 0.002728569 5429.736 33.399 33.408 66.807 19.40 -0.5800236978 0.002703473 5370.137 33.396 33.405 66.800 19.50 -0.5797546313 0.002678617 5311.083 33.393 33.401 66.794 19.70 -0.5792239096 0.002629619 5194.603 33.387 33.395 66.782 20.00 -0.5784459845 0.002557920 5023.868 38.016 33.380 33.388 66.768 20.40 -0.5774415950 0.002465700 4803.430 33.373 33.381 66.753 20.50 -0.5771953430 0.002443562 4749.384 33.371 33.379 66.750 20.70 -0.5767112724 0.002399369 4643.143 33.368 33.376 66.744 20.80 -0.5764733990 0.002377311 4590.936 33.367 33.376 66.743 20.90 -0.5762368236 0.002355812 4539.014 33.366 33.375 66.741 21.00 -0.5760023857 0.002334546 4487.561 33.365 33.374 66.739 21.10 -0.5757700573 0.002313516 4436.570 33.364 33.374 66.738 21.20 -0.5755388370 0.002293064 4385.823 33.363 33.373 66.736 21.30 -0.5753116445 0.002272152 4335.960 33.363 33.373 66.736 21.40 -0.5750845892 0.002252138 4286.127 33.362 33.372 66.734 22.00 -0.5737705323 0.002134466 3997.725 33.360 33.372 66.732 22.60 -0.5725235446 0.002024880 3724.043 33.360 33.374 66.734 22.80 -0.5721222198 0.001989993 3635.963 33.360 33.375 66.736 23.00 -0.5717277998 0.001955898 3549.397 33.361 33.376 66.737 23.20 -0.5713387931 0.001922965 3464.020 33.361 33.377 66.738 24.00 -0.5698539385 0.001796659 3138.132 33.366 33.384 66.750 24.20 -0.5694978119 0.001766930 3059.972 33.367 33.386 66.753 24.80 -0.5684621088 0.001682298 2832.661 33.371 33.390 66.761 25.40 -0.5674804622 0.001601967 2617.214 33.377 33.397 66.774 25.80 -0.5668493097 0.001552078 2478.693 33.380 33.400 66.781 26.00 -0.5665430032 0.001527403 2411.466 33.383 33.403 66.786 26.20 -0.5662402668 0.001503631 2345.023 33.385 33.405 66.790 26.40 -0.5659422937 0.001480357 2279.626 33.387 33.407 66.794 26.60 -0.5656488102 0.001457626 2215.213 33.389 33.409 66.798 27.00 -0.5650751024 0.001413666 2089.299 33.393 33.413 66.805 27.60 -0.5642462938 0.001351272 1907.397 33.398 33.418 66.816 28.00 -0.5637142298 0.001311809 1790.622 33.402 33.421 66.823 28.20 -0.5634541036 0.001292690 1733.531 33.404 33.423 66.827 28.80 -0.5626951916 0.001237880 1566.969 33.409 33.428 66.836 29.00 -0.5624502094 0.001220154 1513.202 33.410 33.429 66.840 29.20 -0.5622081844 0.001202932 1460.083 33.412 33.431 66.843 30.00 -0.5612736461 0.001137349 1254.976 33.418 33.437 66.855 30.25 -0.5609918454 0.001117975 1193.128 33.419 33.439 66.859 30.50 -0.5607148390 0.001099067 1132.332 33.422 33.441 66.862 30.75 -0.5604424576 0.001080621 1072.551 33.423 33.443 66.865 31.00 -0.5601746192 0.001062620 1013.767 33.424 33.445 66.869 31.25 -0.5599112811 0.001045022 955.971 33.425 33.447 66.872 31.50 -0.5596522480 0.001027833 899.120 33.427 33.450 66.876 31.75 -0.5593975521 0.001010999 843.221 33.427 33.453 66.880 32.00 -0.5591470319 0.000994520 788.238 33.427 33.457 66.885 32.25 -0.5589005881 0.000978371 734.150 33.428 33.462 66.891 32.50 -0.5586581710 0.000962522 680.945 33.429 33.470 66.898 32.75 -0.5584196867 0.000946946 628.604 33.428 33.480 66.909 33.00 -0.5581850858 0.000931598 577.115 33.428 33.495 66.923 33.25 -0.5579543452 0.000916415 526.473 33.428 33.517 66.945 33.50 -0.5577273947 0.000901327 476.664 33.426 33.553 66.979 33.75 -0.5575042693 0.000886223 427.693 33.425 33.610 67.035 34.00 -0.5572848813 0.000870961 379.543 33.421 33.709 67.130 34.25 -0.5570694376 0.000855240 332.259 33.417 33.885 67.302 34.50 -0.5568579834 0.000838616 285.850 33.410 34.224 67.634 34.75 -0.5566507892 0.000820223 240.376 33.400 34.931 68.331 35.00 -0.5564485445 0.000798289 195.988 33.384 36.564 69.948 35.10 -0.5563692805 0.000787760 178.592 33.375 37.778 71.153 35.20 -0.5562912018 0.000775661 161.456 33.364 39.589 72.953 35.30 -0.5562144329 0.000761382 144.607 33.350 42.353 75.702 35.50 -0.5560659623 0.000722321 112.021 33.309 53.442 86.750 35.70 -0.5559275335 0.000657600 81.640 33.238 80.903 114.140 35.90 -0.5558063341 0.000545829 55.040 33.120 135.421 168.540 35.95 -0.5557799853 0.000508736 49.257 33.082 150.326 183.408 36.00 -0.5557555561 0.000468482 43.895 33.043 162.706 195.749 36.05 -0.5557332098 0.000426051 38.991 33.001 170.544 203.546 36.10 -0.5557130116 0.000382688 34.558 32.961 172.383 205.345 36.15 -0.5556949724 0.000339836 30.598 32.924 167.865 200.789 36.20 -0.5556790314 0.000298874 27.100 32.888 157.885 190.774 36.25 -0.5556650654 0.000260904 24.035 32.858 144.225 177.083 36.30 -0.5556529034 0.000226626 21.365 32.832 128.917 161.749 36.40 -0.5556332230 0.000170013 17.046 32.791 99.681 132.473 36.50 -0.5556184441 0.000128060 13.802 32.767 77.261 110.028 36.75 -0.5555950850 0.000067080 8.676 32.745 49.149 81.894 37.00 -0.5555822728 0.000038842 5.864 32.750 40.244 72.995 37.50 -0.5555695673 0.000016266 3.075 32.791 36.244 69.036 38.00 -0.5555637602 0.000008151 1.801 32.847 35.849 68.696 38.50 -0.5555607018 0.000004518 1.129 32.909 35.900 68.808 39.00 -0.5555589541 0.000002665 0.746 32.970 35.786 68.755 39.50 -0.5555579012 0.000001643 0.515 33.023 35.417 68.440 39.90 -0.5555573504 0.000001146 0.394 33.059 35.026 68.085 40.00 -0.5555572407 0.000001051 0.370 33.066 34.927 67.993 R, E and dE/dR in atomic units. The remaining data in cm-1. E1', E2' and = E1' + E2' as defined in J. Chem. Phys. 99, 1851, (1993), Eq. (28).