X State: Singlet Sigma Plus ****************************************************************************** Reduced mass ZMU = 6.8562087100(u) yields Bz = 0.4067124584(A**2)(1/cm) Quadrature convergence criterion TOLER = 0.10E-09 To seek quadrature convergence, bisect interval up to 4 times applying 16-point formula in each segment The 3 Dunham vibrational constants are 2.1698140000E+03 -1.3288000000E+01 1.0510000000E-02 The 3 Dunham rotational constants are 1.9312810000E+00 -1.7504000000E-02 5.4870000000E-07 Vib-rot constants yield Y00 = 0.1903065 v(cor) = -0.0000877063 so potential minimum lies at v(00) = -0.5000877063 At V00= -0.5001 Gv=-0.102E-06 dG/dv= 2169.8163 d2G/dv2= 13.288000 Bv= 1.93128254 [==> Req= 1.128322778(A)] ALPHAe= 0.017504000 Calculate turning points at the 63 v-values -0.50 -0.25 0.00 0.25 0.50 0.75 1.00 1.25 1.50 1.75 2.00 2.25 2.50 2.75 3.00 3.25 3.50 3.75 4.00 4.25 4.50 4.75 5.00 5.25 5.50 5.75 6.00 6.25 6.50 6.75 7.00 7.25 7.50 7.75 8.00 8.25 8.50 8.75 9.00 9.25 9.50 9.75 10.00 10.25 10.50 10.75 11.00 11.25 11.50 11.75 12.00 12.25 12.50 12.75 13.00 13.25 13.50 13.75 14.00 14.25 14.50 14.75 15.00 Resulting Turning Points: v E(v) dE(v)/dv B(v) RMIN(v) RMAX(v) NDIV tst(f) tst(g) C(exp) d(RMIN) ************************************************************************************************************************** -0.50 0.1903 2169.8140 1.9312810000 1.1276927451 1.1289537607 2 3.3E-12 3.3E-12 -0.25 541.8135 2163.1720 1.9269050343 1.0959681154 1.1633907656 2 1.3E-15 1.3E-15 0.00 1081.7766 2156.5339 1.9225291372 1.0833074325 1.1787712115 2 2.4E-15 2.0E-15 44.315591 0.25 1620.0807 2149.8997 1.9181533086 1.0738702041 1.1909356292 2 4.4E-15 0.0E+00 26.504197 0.50 2156.7268 2143.2695 1.9137775487 1.0660965361 1.2014439515 2 2.0E-15 0.0E+00 22.244662 0.75 2691.7158 2136.6433 1.9094018573 1.0593829421 1.2108997040 2 2.2E-15 0.0E+00 19.847378 1.00 3225.0488 2130.0209 1.9050262346 1.0534202911 1.2196120569 2 2.7E-15 0.0E+00 18.246879 1.25 3756.7266 2123.4026 1.9006506804 1.0480251658 1.2277644672 2 6.7E-16 0.0E+00 17.078970 1.50 4286.7504 2116.7881 1.8962751948 1.0430782019 1.2354763391 2 2.6E-15 0.0E+00 16.177850 1.75 4815.1210 2110.1776 1.8918997778 1.0384965867 1.2428305257 2 8.3E-15 0.0E+00 15.455245 2.00 5341.8395 2103.5711 1.8875244294 1.0342200955 1.2498872923 2 4.9E-15 0.0E+00 14.859125 2.25 5866.9069 2096.9684 1.8831491495 1.0302033163 1.2566920919 2 5.8E-15 0.0E+00 14.356521 2.50 6390.3241 2090.3698 1.8787739383 1.0264110091 1.2632802058 2 2.7E-15 0.0E+00 13.925381 2.75 6912.0921 2083.7750 1.8743987956 1.0228151815 1.2696796679 2 4.4E-16 0.0E+00 13.550311 3.00 7432.2119 2077.1842 1.8700237216 1.0193931631 1.2759131907 2 3.6E-15 0.0E+00 13.220194 3.25 7950.6845 2070.5974 1.8656487161 1.0161262912 1.2819994790 2 0.0E+00 0.0E+00 12.926769 3.50 8467.5109 2064.0145 1.8612737792 1.0129989864 1.2879541551 2 2.2E-15 0.0E+00 12.663756 3.75 8982.6921 2057.4355 1.8568989109 1.0099980850 1.2937904256 2 2.2E-15 0.0E+00 12.426280 4.00 9496.2290 2050.8605 1.8525241112 1.0071123465 1.2995195744 2 6.0E-15 0.0E+00 12.210490 4.25 10008.1227 2044.2894 1.8481493800 1.0043320830 1.3051513330 2 2.0E-15 0.0E+00 12.013303 4.50 10518.3741 2037.7222 1.8437747175 1.0016488754 1.3106941647 2 5.9E-15 0.0E+00 11.832211 4.75 11026.9841 2031.1590 1.8394001235 0.9990553533 1.3161554844 2 1.8E-15 0.0E+00 11.665154 5.00 11533.9539 2024.5998 1.8350255982 0.9965450209 1.3215418325 2 2.4E-15 0.0E+00 11.510423 5.25 12039.2844 2018.0445 1.8306511414 0.9941121195 1.3268590132 2 2.0E-15 0.0E+00 11.366581 5.50 12542.9765 2011.4931 1.8262767532 0.9917515151 1.3321122058 2 3.9E-15 0.0E+00 11.232417 5.75 13045.0312 2004.9456 1.8219024336 0.9894586085 1.3373060556 2 1.6E-15 0.0E+00 11.106896 6.00 13545.4496 1998.4021 1.8175281826 0.9872292603 1.3424447483 2 1.1E-15 0.0E+00 10.989130 6.25 14044.2326 1991.8626 1.8131540001 0.9850597296 1.3475320715 2 7.8E-16 0.0E+00 10.878354 6.50 14541.3812 1985.3270 1.8087798863 0.9829466223 1.3525714666 2 3.6E-15 0.0E+00 10.773901 6.75 15036.8964 1978.7953 1.8044058410 0.9808868479 1.3575660716 2 2.4E-15 0.0E+00 10.675189 7.00 15530.7792 1972.2676 1.8000318644 0.9788775831 1.3625187576 2 0.0E+00 0.0E+00 10.581705 7.25 16023.0305 1965.7438 1.7956579563 0.9769162405 1.3674321604 2 5.6E-15 0.0E+00 10.493000 7.50 16513.6514 1959.2239 1.7912841168 0.9750004423 1.3723087066 2 0.0E+00 0.0E+00 10.408672 7.75 17002.6428 1952.7080 1.7869103459 0.9731279972 1.3771506368 2 2.7E-15 0.0E+00 10.328366 8.00 17490.0058 1946.1960 1.7825366436 0.9712968807 1.3819600251 2 2.4E-15 0.0E+00 10.251762 8.25 17975.7412 1939.6880 1.7781630098 0.9695052178 1.3867387964 2 6.0E-15 0.0E+00 10.178575 8.50 18459.8501 1933.1839 1.7737894447 0.9677512683 1.3914887414 2 5.8E-15 0.0E+00 10.108549 8.75 18942.3335 1926.6838 1.7694159481 0.9660334137 1.3962115298 2 1.1E-15 0.0E+00 10.041449 9.00 19423.1923 1920.1876 1.7650425202 0.9643501454 1.4009087214 2 0.0E+00 0.0E+00 9.977066 9.25 19902.4276 1913.6953 1.7606691608 0.9627000547 1.4055817766 2 3.1E-15 0.0E+00 9.915208 9.50 20380.0403 1907.2070 1.7562958700 0.9610818240 1.4102320654 2 3.7E-15 0.0E+00 9.855702 9.75 20856.0314 1900.7226 1.7519226478 0.9594942187 1.4148608753 2 3.0E-15 0.0E+00 9.798386 10.00 21330.4019 1894.2422 1.7475494942 0.9579360800 1.4194694181 2 1.4E-15 0.0E+00 9.743116 10.25 21803.1528 1887.7657 1.7431764091 0.9564063187 1.4240588368 2 4.4E-16 0.0E+00 9.689756 10.50 22274.2851 1881.2931 1.7388033927 0.9549039094 1.4286302110 2 2.2E-15 0.0E+00 9.638184 10.75 22743.7997 1874.8245 1.7344304448 0.9534278856 1.4331845618 2 2.3E-15 0.0E+00 9.588284 11.00 23211.6977 1868.3598 1.7300575656 0.9519773350 1.4377228567 2 3.3E-16 0.0E+00 9.539951 11.25 23677.9800 1861.8991 1.7256847549 0.9505513952 1.4422460136 2 2.9E-15 0.0E+00 9.493087 11.50 24142.6476 1855.4423 1.7213120128 0.9491492503 1.4467549048 2 6.7E-16 0.0E+00 9.447601 11.75 24605.7015 1848.9895 1.7169393393 0.9477701273 1.4512503598 2 8.9E-16 0.0E+00 9.403408 12.00 25067.1427 1842.5406 1.7125667344 0.9464132930 1.4557331690 2 0.0E+00 0.0E+00 9.360427 12.25 25526.9721 1836.0956 1.7081941980 0.9450780512 1.4602040863 2 2.1E-15 0.0E+00 9.318586 12.50 25985.1908 1829.6546 1.7038217303 0.9437637404 1.4646638315 2 2.8E-15 0.0E+00 9.277814 12.75 26441.7997 1823.2175 1.6994493311 0.9424697309 1.4691130930 2 3.1E-15 0.0E+00 9.238046 13.00 26896.7998 1816.7843 1.6950770006 0.9411954234 1.4735525294 2 4.6E-15 0.0E+00 9.199221 13.25 27350.1922 1810.3551 1.6907047386 0.9399402465 1.4779827720 2 4.0E-15 0.0E+00 9.161279 13.50 27801.9777 1803.9299 1.6863325452 0.9387036551 1.4824044264 2 4.7E-15 0.0E+00 9.124167 13.75 28252.1575 1797.5086 1.6819604204 0.9374851286 1.4868180741 2 2.2E-16 0.0E+00 9.087833 14.00 28700.7324 1791.0912 1.6775883642 0.9362841696 1.4912242739 2 4.0E-15 0.0E+00 9.052226 14.25 29147.7034 1784.6777 1.6732163765 0.9351003025 1.4956235638 2 1.3E-15 0.0E+00 9.017301 14.50 29593.0716 1778.2682 1.6688444575 0.9339330718 1.5000164618 2 1.2E-15 0.0E+00 8.983012 14.75 30036.8378 1771.8627 1.6644726070 0.9327820416 1.5044034673 2 1.3E-15 0.0E+00 8.949316 15.00 30479.0032 1765.4611 1.6601008252 0.9316467936 1.5087850623 2 3.6E-15 0.0E+00 8.916173 **************************************************************************************************************************