=============================================================================== Vibration-Rotation Energy Levels of MgH2, MgD2 and MgHD calculated from the CBS(V+C) potential energy surface of H.Li and R.J. Le Roy [PCCP, 2007 submitted] =============================================================================== MgH2 ro-vibrational energy levels ================================= v1,v2^l,v3 parity J=0 J=1 J=2 J=3 J=4 J=5 J=6 J=7 J=8 -------------------------------------------------------------------------------------------------------------------------------------- (0,0^0,0) e 0.000000 5.766439 17.298379 34.593942 57.650314 86.463744 121.029546 161.342105 207.394872 (0,0^0,1) e 1588.732455 1594.430693 1605.826237 1622.917224 1645.700858 1674.173417 1708.330248 1748.165776 1793.673500 (0,0^0,2) e 3165.645555 3171.276431 3182.537256 3199.426182 3221.940434 3250.076317 3283.829212 3323.193584 3368.162981 (0,0^0,3) e 4714.932224 4720.495974 4731.622553 4748.310126 4770.555937 4798.356316 4831.706677 4870.601522 4915.034443 (1,0^0,0) e 1567.467557 1573.164662 1584.557937 1601.645517 1624.424602 1652.891464 1687.041443 1726.868954 1772.367487 (1,0^0,1) e 3110.775507 3116.403410 3127.658288 3144.538284 3167.040615 3195.161572 3228.896522 3268.239910 3313.185262 (0,1^1,0) e 438.410390 449.876547 467.073435 489.998240 518.647213 553.015667 593.097987 638.887624 f 438.511547 450.179933 467.679952 491.008539 520.161604 555.134045 595.919745 642.511576 (0,1^1,1) e 2020.634347 2031.964716 2048.957938 2071.611221 2099.920838 2133.882137 2173.489542 2218.736550 f 2020.734569 2032.265295 2049.558845 2072.612170 2101.421212 2135.980902 2176.285165 2222.326923 (0,1^1,2) e 3592.144142 3603.340194 3620.131960 3642.516663 3670.490608 3704.049175 3743.186827 3787.897108 f 3592.243241 3603.637409 3620.726140 3643.506409 3671.974190 3706.124450 3745.951162 3791.447301 (1,1^1,0) e 2002.123804 2013.451484 2030.440672 2053.088569 2081.391445 2115.344642 2154.942575 2200.178733 f 2002.223497 2013.750480 2031.038414 2054.084251 2082.883932 2117.432387 2157.723540 2203.750314 (1,1^1,1) e 3538.811534 3550.001314 3566.783663 3589.155798 3617.114008 3650.653659 3689.769195 3734.454140 f 3538.910282 3550.297475 3567.375737 3590.142037 3618.592336 3652.721592 3692.523760 3737.991800 (0,2^0,0) e 870.625853 876.428164 888.039362 905.472419 928.745873 957.881658 992.901232 1033.820856 1080.648029 (0,2^2,0) e 879.854103 897.224129 920.345222 949.187261 983.718565 1023.910619 1069.741652 (0,2^2,0) f 879.861708 897.261965 920.457538 949.444338 984.217264 1024.770202 1071.096027 (0,2^0,1) e 2446.655372 2452.389150 2463.863113 2481.089894 2504.087575 2532.877602 2567.481079 2607.914181 2654.184608 (0,2^2,1) e 2455.642423 2472.807604 2495.656374 2524.159154 2558.284683 2598.004616 2643.297071 (0,2^2,1) f 2455.649849 2472.844557 2495.766094 2524.410402 2558.772412 2598.846050 2644.624239 (0,2^0,2) e 4013.129142 4018.794744 4030.132199 4047.153834 4069.877306 4098.323604 4132.513464 4172.462916 4218.179766 (0,2^2,2) e 4021.919550 4038.880944 4061.458751 4089.623913 4123.345611 4162.595739 4207.352418 (0,2^2,2) f 4021.926812 4038.917083 4061.566073 4089.869755 4123.823099 4163.420076 4208.653664 ====================================================================================================================================== MgD2 ro-vibrational energy levels ================================= v1,v2^l,v3 parity J=0 J=1 J=2 J=3 J=4 J=5 J=6 J=7 J=8 -------------------------------------------------------------------------------------------------------------------------------------- (0,0^0,0) e 0.000000 2.893029 8.678854 17.357009 28.926795 43.387282 60.737305 80.975469 104.100145 (0,0^0,1) e 1176.446484 1179.312690 1185.044871 1193.642565 1205.105079 1219.431487 1236.620637 1256.671142 1279.581387 (0,0^0,2) e 2341.617319 2344.457000 2350.136131 2358.654255 2370.010683 2384.204499 2401.234557 2421.099482 2443.797671 (0,0^0,3) e 3494.863335 3497.676679 3503.303139 3511.742261 3522.993361 3537.055530 3553.927630 3573.608297 3596.095941 (1,0^0,0) e 1119.353426 1122.221976 1127.958843 1136.563563 1148.035442 1162.373552 1179.576734 1199.643599 1222.572525 (1,0^0,1) e 2272.558867 2275.400317 2281.082988 2289.606418 2300.969918 2315.172565 2332.213210 2352.090473 2374.802743 (0,1^1,0) e 321.701193 327.468181 336.118077 347.650181 362.063556 379.357033 399.529211 422.578455 f 321.735724 327.571759 336.325190 347.995273 362.581015 380.081175 400.494266 423.818552 (0,1^1,1) e 1494.171255 1499.884592 1508.454017 1519.878833 1534.158113 1551.290696 1571.275191 1594.109974 f 1494.205683 1499.987864 1508.660519 1520.222908 1534.674045 1552.012700 1572.237395 1595.346408 (0,1^1,2) e 2655.512501 2661.172785 2669.662635 2680.981360 2695.128038 2712.101518 2731.900420 2754.523132 f 2655.546819 2661.275724 2669.868470 2681.324322 2695.642302 2712.821187 2732.859512 2755.755567 (1,1^1,0) e 1439.775161 1445.493390 1454.070152 1465.504747 1479.796245 1496.943481 1516.945060 1539.799353 f 1439.809190 1445.595463 1454.274256 1465.844827 1480.306189 1497.657107 1517.896101 1541.021446 (1,1^1,1) e 2588.960412 2594.624438 2603.119900 2614.446102 2628.602121 2645.586799 2665.398751 2688.036359 f 2588.994327 2594.726170 2603.323320 2614.785042 2629.110354 2646.298030 2666.346600 2689.254349 (0,2^0,0) e 639.768037 642.676898 648.496429 657.230215 668.883478 683.462686 700.974801 721.426189 744.821500 (0,2^2,0) e 644.978471 653.695097 665.306720 679.804876 697.180112 717.423070 740.525614 (0,2^2,0) f 644.980529 653.705356 665.337295 679.875349 697.318272 717.664573 740.912507 (0,2^0,1) e 1808.436402 1811.318331 1817.083965 1825.736825 1837.282041 1851.725980 1869.075519 1889.336992 1912.515082 (0,2^2,1) e 1813.529092 1822.165063 1833.669308 1848.033478 1865.248223 1885.304238 1908.193378 (0,2^2,1) f 1813.531115 1822.175149 1833.699372 1848.102795 1865.384181 1885.542047 1908.574664 (0,2^0,2) e 2966.107502 2968.962793 2974.675122 2983.247955 2994.686345 3008.996572 3026.185438 3046.259241 3069.222690 (0,2^2,2) e 2971.092755 2979.648927 2991.046915 3005.278470 3022.334334 3042.205259 3064.883101 (0,2^2,2) f 2971.094748 2979.658865 2991.076542 3005.346795 3022.468396 3042.439873 3065.259510 ====================================================================================================================================== MgHD ro-vibrational energy levels ================================= v1,v2^l,v3 parity J=0 J=1 J=2 J=3 J=4 J=5 J=6 J=7 J=8 -------------------------------------------------------------------------------------------------------------------------------------- (0,0^0,0) e 0.000000 3.900812 11.701973 23.402557 39.001177 58.495982 81.884659 109.164437 140.332081 (0,0^0,1) e 1147.544825 1151.401805 1159.115305 1170.684404 1186.107726 1205.383443 1228.509296 1255.482663 1286.300953 (0,0^0,2) e 2271.248411 2275.061400 2282.686914 2294.124028 2309.371352 2328.427034 2351.288761 2377.953757 2408.418785 (0,0^0,3) e 3371.277748 3375.046649 3382.583985 3393.888830 3408.959792 3427.795017 3450.392187 3476.748522 3506.860781 (1,0^0,0) e 1578.488624 1582.356609 1590.092122 1601.694251 1617.161629 1636.492429 1659.684375 1686.734731 1717.640311 (2,0^0,0) e 3111.318146 3115.153311 3122.823178 3134.326821 3149.662855 3168.829432 3191.824251 3218.644552 3249.287125 (1,0^0,1) e 2726.727206 2730.551989 2738.201098 2749.673622 2764.968193 2784.082987 2807.015726 2833.763676 2864.323653 (1,0^0,2) e 3851.117898 3854.899444 3862.462096 3873.805032 3888.926247 3907.825954 3930.497410 3956.943995 3987.161145 (2,0^0,1) e 4260.039936 4263.832100 4271.415975 4282.790658 4297.954793 4316.906574 4339.643744 4366.163597 4396.462977 (0,1^1,0) e 384.383436 392.152073 403.803871 419.337445 438.750942 462.042054 489.208006 520.245568 f 384.436275 392.310559 404.120752 419.865372 439.542447 463.149512 490.683610 522.141296 (0,1^1,1) e 1529.381573 1537.062371 1548.582432 1563.940380 1583.134376 1606.162120 1633.020853 1663.707364 f 1529.433766 1537.218916 1548.895433 1564.461856 1583.916230 1607.256102 1634.478525 1665.580056 (0,1^1,2) e 2650.492980 2658.086097 2669.474618 2684.657154 2703.631856 2726.396414 2752.948055 2783.283548 f 2650.544431 2658.240419 2669.783170 2685.171204 2704.402550 2727.474746 2754.384839 2785.129386 (1,1^1,0) e 1957.563354 1965.266606 1976.820343 1992.223195 2011.473336 2034.568485 2061.505907 2092.282411 f 1957.615929 1965.424300 1977.135641 1992.748489 2012.260899 2035.670440 2062.974195 2094.168765 (2,1^1,0) e 3485.028061 3492.668987 3504.129123 3519.406975 3538.500575 3561.407492 3588.124859 3618.649411 f 3485.078928 3492.821595 3504.434354 3519.915719 3539.263715 3562.475884 3589.549295 3620.480562 (1,1^1,1) e 3103.331479 3110.946733 3122.368507 3137.595470 3156.625849 3179.457423 3206.087527 3236.513049 f 3103.384207 3111.104874 3122.684658 3138.122101 3157.415260 3180.561706 3207.558528 3238.402330 (0,2^0,0) e 763.748998 767.670623 775.517576 787.297147 803.019706 822.697393 846.341831 873.961499 905.559951 (0,2^2,0) e 771.472759 783.216008 798.852599 818.366444 841.740986 868.961831 900.018526 (0,2^2,0) f 771.476956 783.236882 798.914486 818.507798 842.014360 869.431221 900.754944 (1,2^0,0) e 2331.863778 2335.752537 2343.533574 2355.213834 2370.803228 2390.313465 2413.755975 2441.139417 2472.467863 (1,2^2,0) e 2339.343402 2350.988962 2366.496108 2385.849232 2409.032035 2436.030014 2466.832291 (1,2^2,0) f 2339.347413 2351.008915 2366.555314 2385.984666 2409.294543 2436.482032 2467.543736 (0,2^0,1) e 1906.331811 1910.208899 1917.966729 1929.612496 1945.156432 1964.610508 1987.986177 2015.291769 2046.530741 (0,2^2,1) e 1913.975410 1925.585206 1941.044095 1960.336173 1983.445070 2010.356555 2041.060292 (0,2^2,1) f 1913.979558 1925.605834 1941.105249 1960.475847 1983.715178 2010.820307 2041.787810 (0,2^0,2) e 3024.979048 3028.811594 3036.480277 3047.992170 3063.357331 3082.587517 3105.693975 3132.684870 3163.563564 (0,2^2,2) e 3032.543573 3044.019969 3059.301262 3078.371752 3101.215271 3127.817749 3158.168940 (0,2^2,2) f 3032.547659 3044.040289 3059.361503 3078.509336 3101.481336 3128.274559 3158.885571 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