____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 6.IX.2005 Zbigniew KISIEL ------------------------------------------------------------------------------ (H2O)2...H35Cl, state S ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 Prediction of STARK LOBE VOLTAGE DEPENDENCE 126 Lines have been generated (maximum is 2000) TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 Plot symbol: 1 1. 2 1 1 1 1 0 7 1 5 1 0.0 11781.62700 0.00778-- 11781.6192 0.0000 0.00 2. 2 1 1 1 1 0 7 1 5 1 1118.0 11781.62700 0.18665-- 11781.4403 41.5163 1723.60 3. 2 1 1 1 1 0 7 1 5 1 1581.1 11781.62700 0.38818-- 11781.2388 58.7129 3447.21 4. 2 1 1 1 1 0 7 1 5 1 1936.5 11781.62700 0.61443-- 11781.0126 71.9083 5170.81 5. 2 1 1 1 1 0 7 1 5 1 2236.1 11781.62700 0.86652-- 11780.7605 83.0326 6894.41 6. 2 1 1 1 1 0 7 1 5 1 2500.0 11781.62700 1.14454-- 11780.4825 92.8333 8618.02 7. 2 1 1 1 1 0 7 1 5 1 2738.6 11781.62700 1.44763-- 11780.1794 101.6938 10341.62 8. 2 1 1 1 1 0 7 1 5 1 2958.0 11781.62700 1.77418-- 11779.8528 109.8418 12065.22 9. 2 1 1 1 1 0 7 1 5 1 3162.3 11781.62700 2.12206-- 11779.5049 117.4258 13788.83 10. 2 1 1 1 1 0 7 1 5 1 3354.1 11781.62700 2.48890-- 11779.1381 124.5489 15512.43 11. 2 1 1 1 1 0 7 1 5 1 3535.5 11781.62700 2.87231-- 11778.7547 131.2861 17236.03 12. 2 1 1 1 1 0 7 1 5 1 3708.1 11781.62700 3.27002-- 11778.3570 137.6940 18959.64 13. 2 1 1 1 1 0 7 1 5 1 3873.0 11781.62700 3.67996-- 11777.9470 143.8167 20683.24 14. 2 1 1 1 1 0 7 1 5 1 4031.1 11781.62700 4.10029-- 11777.5267 149.6892 22406.84 15. 2 1 1 1 1 0 7 1 5 1 4183.3 11781.62700 4.52944-- 11777.0976 155.3398 24130.45 16. 2 1 1 1 1 0 7 1 5 1 4330.1 11781.62700 4.96605-- 11776.6609 160.7919 25854.05 17. 2 1 1 1 1 0 7 1 5 1 4472.1 11781.62700 5.40897-- 11776.2180 166.0652 27577.65 18. 2 1 1 1 1 0 7 1 5 1 4609.8 11781.62700 5.85724-- 11775.7698 171.1761 29301.26 19. 2 1 1 1 1 0 7 1 5 1 4743.4 11781.62700 6.31004-- 11775.3170 176.1387 31024.86 20. 2 1 1 1 1 0 7 1 5 1 4873.4 11781.62700 6.76667-- 11774.8603 180.9654 32748.46 21. 2 1 1 1 1 0 7 1 5 1 5000.0 11781.62700 7.22657-- 11774.4004 185.6665 34472.07 Plot symbol: 2 22. 2 1 1 1 1 0 7 3 5 3 0.0 11781.62700 0.00778-- 11781.6192 0.0000 0.00 23. 2 1 1 1 1 0 7 3 5 3 1956.6 11781.62700 0.72958-- 11780.8974 72.6535 5278.53 24. 2 1 1 1 1 0 7 3 5 3 2767.0 11781.62700 1.23284-- 11780.3942 102.7476 10557.07 25. 2 1 1 1 1 0 7 3 5 3 3388.9 11781.62700 1.54588-- 11780.0811 125.8396 15835.60 26. 2 1 1 1 1 0 7 3 5 3 3913.1 11781.62700 1.71591-- 11779.9111 145.3071 21114.14 27. 2 1 1 1 1 0 7 3 5 3 4375.0 11781.62700 1.78685-- 11779.8401 162.4582 26392.67 28. 2 1 1 1 1 0 7 3 5 3 4792.6 11781.62700 1.79101-- 11779.8360 177.9641 31671.21 29. 2 1 1 1 1 0 7 3 5 3 5176.6 11781.62700 1.74998-- 11779.8770 192.2232 36949.74 30. 2 1 1 1 1 0 7 3 5 3 5534.0 11781.62700 1.67783-- 11779.9492 205.4952 42228.28 31. 2 1 1 1 1 0 7 3 5 3 5869.7 11781.62700 1.58373-- 11780.0433 217.9606 47506.81 32. 2 1 1 1 1 0 7 3 5 3 6187.2 11781.62700 1.47382-- 11780.1532 229.7506 52785.35 33. 2 1 1 1 1 0 7 3 5 3 6489.2 11781.62700 1.35228-- 11780.2747 240.9645 58063.88 34. 2 1 1 1 1 0 7 3 5 3 6777.7 11781.62700 1.22205-- 11780.4050 251.6792 63342.42 35. 2 1 1 1 1 0 7 3 5 3 7054.5 11781.62700 1.08521-- 11780.5418 261.9560 68620.95 36. 2 1 1 1 1 0 7 3 5 3 7320.8 11781.62700 0.94330-- 11780.6837 271.8446 73899.49 37. 2 1 1 1 1 0 7 3 5 3 7577.7 11781.62700 0.79748-- 11780.8295 281.3859 79178.02 38. 2 1 1 1 1 0 7 3 5 3 7826.2 11781.62700 0.64861-- 11780.9784 290.6141 84456.56 39. 2 1 1 1 1 0 7 3 5 3 8067.1 11781.62700 0.49737-- 11781.1296 299.5582 89735.09 40. 2 1 1 1 1 0 7 3 5 3 8301.0 11781.62700 0.34430-- 11781.2827 308.2428 95013.63 41. 2 1 1 1 1 0 7 3 5 3 8528.4 11781.62700 0.18982-- 11781.4372 316.6894 100292.16 42. 2 1 1 1 1 0 7 3 5 3 8750.0 11781.62700 0.03427-- 11781.5927 324.9165 105570.70 Plot symbol: 3 43. 3 1 3 2 1 2 7 1 5 1 0.0 14537.00980 0.00250-- 14537.0073 0.0000 0.00 44. 3 1 3 2 1 2 7 1 5 1 2236.1 14537.00980 -0.13374-- 14537.1435 83.0326 6894.41 45. 3 1 3 2 1 2 7 1 5 1 3162.3 14537.00980 -0.27533-- 14537.2851 117.4258 13788.83 46. 3 1 3 2 1 2 7 1 5 1 3873.0 14537.00980 -0.42282-- 14537.4326 143.8167 20683.24 47. 3 1 3 2 1 2 7 1 5 1 4472.1 14537.00980 -0.57677-- 14537.5866 166.0652 27577.65 48. 3 1 3 2 1 2 7 1 5 1 5000.0 14537.00980 -0.73779-- 14537.7476 185.6665 34472.07 49. 3 1 3 2 1 2 7 1 5 1 5477.2 14537.00980 -0.90652-- 14537.9163 203.3875 41366.48 50. 3 1 3 2 1 2 7 1 5 1 5916.1 14537.00980 -1.08360-- 14538.0934 219.6836 48260.89 51. 3 1 3 2 1 2 7 1 5 1 6324.6 14537.00980 -1.26968-- 14538.2795 234.8517 55155.30 52. 3 1 3 2 1 2 7 1 5 1 6708.2 14537.00980 -1.46536-- 14538.4752 249.0978 62049.72 53. 3 1 3 2 1 2 7 1 5 1 7071.1 14537.00980 -1.67120-- 14538.6810 262.5721 68944.13 54. 3 1 3 2 1 2 7 1 5 1 7416.2 14537.00980 -1.88771-- 14538.8975 275.3880 75838.54 55. 3 1 3 2 1 2 7 1 5 1 7746.0 14537.00980 -2.11529-- 14539.1251 287.6334 82732.96 56. 3 1 3 2 1 2 7 1 5 1 8062.3 14537.00980 -2.35423-- 14539.3640 299.3783 89627.37 57. 3 1 3 2 1 2 7 1 5 1 8366.6 14537.00980 -2.60471-- 14539.6145 310.6795 96521.78 58. 3 1 3 2 1 2 7 1 5 1 8660.3 14537.00980 -2.86682-- 14539.8766 321.5839 103416.20 59. 3 1 3 2 1 2 7 1 5 1 8944.3 14537.00980 -3.14051-- 14540.1503 332.1304 110310.61 60. 3 1 3 2 1 2 7 1 5 1 9219.5 14537.00980 -3.42569-- 14540.4355 342.3522 117205.02 61. 3 1 3 2 1 2 7 1 5 1 9486.8 14537.00980 -3.72216-- 14540.7320 352.2775 124099.43 62. 3 1 3 2 1 2 7 1 5 1 9746.8 14537.00980 -4.02974-- 14541.0395 361.9307 130993.85 63. 3 1 3 2 1 2 7 1 5 1 10000.0 14537.00980 -4.34824-- 14541.3580 371.3331 137888.26 Plot symbol: 4 64. 3 1 3 2 1 2 7 3 5 3 0.0 14537.00980 0.00250-- 14537.0073 0.0000 0.00 65. 3 1 3 2 1 2 7 3 5 3 2236.1 14537.00980 -0.16775-- 14537.1775 83.0326 6894.41 66. 3 1 3 2 1 2 7 3 5 3 3162.3 14537.00980 -0.35534-- 14537.3651 117.4258 13788.83 67. 3 1 3 2 1 2 7 3 5 3 3873.0 14537.00980 -0.56011-- 14537.5699 143.8167 20683.24 68. 3 1 3 2 1 2 7 3 5 3 4472.1 14537.00980 -0.78146-- 14537.7913 166.0652 27577.65 69. 3 1 3 2 1 2 7 3 5 3 5000.0 14537.00980 -1.01853-- 14538.0283 185.6665 34472.07 70. 3 1 3 2 1 2 7 3 5 3 5477.2 14537.00980 -1.27017-- 14538.2800 203.3875 41366.48 71. 3 1 3 2 1 2 7 3 5 3 5916.1 14537.00980 -1.53511-- 14538.5449 219.6836 48260.89 72. 3 1 3 2 1 2 7 3 5 3 6324.6 14537.00980 -1.81203-- 14538.8218 234.8517 55155.30 73. 3 1 3 2 1 2 7 3 5 3 6708.2 14537.00980 -2.09961-- 14539.1094 249.0978 62049.72 74. 3 1 3 2 1 2 7 3 5 3 7071.1 14537.00980 -2.39663-- 14539.4064 262.5721 68944.13 75. 3 1 3 2 1 2 7 3 5 3 7416.2 14537.00980 -2.70196-- 14539.7118 275.3880 75838.54 76. 3 1 3 2 1 2 7 3 5 3 7746.0 14537.00980 -3.01462-- 14540.0244 287.6334 82732.96 77. 3 1 3 2 1 2 7 3 5 3 8062.3 14537.00980 -3.33374-- 14540.3435 299.3783 89627.37 78. 3 1 3 2 1 2 7 3 5 3 8366.6 14537.00980 -3.65863-- 14540.6684 310.6795 96521.78 79. 3 1 3 2 1 2 7 3 5 3 8660.3 14537.00980 -3.98873-- 14540.9985 321.5839 103416.20 80. 3 1 3 2 1 2 7 3 5 3 8944.3 14537.00980 -4.32359-- 14541.3334 332.1304 110310.61 81. 3 1 3 2 1 2 7 3 5 3 9219.5 14537.00980 -4.66295-- 14541.6727 342.3522 117205.02 82. 3 1 3 2 1 2 7 3 5 3 9486.8 14537.00980 -5.00664-- 14542.0164 352.2775 124099.43 83. 3 1 3 2 1 2 7 3 5 3 9746.8 14537.00980 -5.35466-- 14542.3645 361.9307 130993.85 84. 3 1 3 2 1 2 7 3 5 3 10000.0 14537.00980 -5.70717-- 14542.7170 371.3331 137888.26 Plot symbol: 5 85. 3 1 3 2 1 2 9 1 7 1 0.0 14538.13860 -0.00577-- 14538.1444 0.0000 0.00 86. 3 1 3 2 1 2 9 1 7 1 2236.1 14538.13860 -0.06437-- 14538.2030 83.0326 6894.41 87. 3 1 3 2 1 2 9 1 7 1 3162.3 14538.13860 -0.11864-- 14538.2572 117.4258 13788.83 88. 3 1 3 2 1 2 9 1 7 1 3873.0 14538.13860 -0.16982-- 14538.3084 143.8167 20683.24 89. 3 1 3 2 1 2 9 1 7 1 4472.1 14538.13860 -0.21894-- 14538.3575 166.0652 27577.65 90. 3 1 3 2 1 2 9 1 7 1 5000.0 14538.13860 -0.26682-- 14538.4054 185.6665 34472.07 91. 3 1 3 2 1 2 9 1 7 1 5477.2 14538.13860 -0.31415-- 14538.4528 203.3875 41366.48 92. 3 1 3 2 1 2 9 1 7 1 5916.1 14538.13860 -0.36148-- 14538.5001 219.6836 48260.89 93. 3 1 3 2 1 2 9 1 7 1 6324.6 14538.13860 -0.40926-- 14538.5479 234.8517 55155.30 94. 3 1 3 2 1 2 9 1 7 1 6708.2 14538.13860 -0.45790-- 14538.5965 249.0978 62049.72 95. 3 1 3 2 1 2 9 1 7 1 7071.1 14538.13860 -0.50772-- 14538.6463 262.5721 68944.13 96. 3 1 3 2 1 2 9 1 7 1 7416.2 14538.13860 -0.55903-- 14538.6976 275.3880 75838.54 97. 3 1 3 2 1 2 9 1 7 1 7746.0 14538.13860 -0.61207-- 14538.7507 287.6334 82732.96 98. 3 1 3 2 1 2 9 1 7 1 8062.3 14538.13860 -0.66708-- 14538.8057 299.3783 89627.37 99. 3 1 3 2 1 2 9 1 7 1 8366.6 14538.13860 -0.72425-- 14538.8628 310.6795 96521.78 100. 3 1 3 2 1 2 9 1 7 1 8660.3 14538.13860 -0.78375-- 14538.9224 321.5839 103416.20 101. 3 1 3 2 1 2 9 1 7 1 8944.3 14538.13860 -0.84574-- 14538.9843 332.1304 110310.61 102. 3 1 3 2 1 2 9 1 7 1 9219.5 14538.13860 -0.91033-- 14539.0489 342.3522 117205.02 103. 3 1 3 2 1 2 9 1 7 1 9486.8 14538.13860 -0.97762-- 14539.1162 352.2775 124099.43 104. 3 1 3 2 1 2 9 1 7 1 9746.8 14538.13860 -1.04768-- 14539.1863 361.9307 130993.85 105. 3 1 3 2 1 2 9 1 7 1 10000.0 14538.13860 -1.12058-- 14539.2592 371.3331 137888.26 Plot symbol: 6 106. 3 1 3 2 1 2 9 3 7 3 0.0 14538.13860 -0.00577-- 14538.1444 0.0000 0.00 107. 3 1 3 2 1 2 9 3 7 3 2236.1 14538.13860 -0.10907-- 14538.2477 83.0326 6894.41 108. 3 1 3 2 1 2 9 3 7 3 3162.3 14538.13860 -0.20656-- 14538.3452 117.4258 13788.83 109. 3 1 3 2 1 2 9 3 7 3 3873.0 14538.13860 -0.29945-- 14538.4380 143.8167 20683.24 110. 3 1 3 2 1 2 9 3 7 3 4472.1 14538.13860 -0.38859-- 14538.5272 166.0652 27577.65 111. 3 1 3 2 1 2 9 3 7 3 5000.0 14538.13860 -0.47463-- 14538.6132 185.6665 34472.07 112. 3 1 3 2 1 2 9 3 7 3 5477.2 14538.13860 -0.55804-- 14538.6966 203.3875 41366.48 113. 3 1 3 2 1 2 9 3 7 3 5916.1 14538.13860 -0.63917-- 14538.7778 219.6836 48260.89 114. 3 1 3 2 1 2 9 3 7 3 6324.6 14538.13860 -0.71828-- 14538.8569 234.8517 55155.30 115. 3 1 3 2 1 2 9 3 7 3 6708.2 14538.13860 -0.79556-- 14538.9342 249.0978 62049.72 116. 3 1 3 2 1 2 9 3 7 3 7071.1 14538.13860 -0.87117-- 14539.0098 262.5721 68944.13 117. 3 1 3 2 1 2 9 3 7 3 7416.2 14538.13860 -0.94521-- 14539.0838 275.3880 75838.54 118. 3 1 3 2 1 2 9 3 7 3 7746.0 14538.13860 -1.01777-- 14539.1564 287.6334 82732.96 119. 3 1 3 2 1 2 9 3 7 3 8062.3 14538.13860 -1.08891-- 14539.2275 299.3783 89627.37 120. 3 1 3 2 1 2 9 3 7 3 8366.6 14538.13860 -1.15870-- 14539.2973 310.6795 96521.78 121. 3 1 3 2 1 2 9 3 7 3 8660.3 14538.13860 -1.22720-- 14539.3658 321.5839 103416.20 122. 3 1 3 2 1 2 9 3 7 3 8944.3 14538.13860 -1.29447-- 14539.4331 332.1304 110310.61 123. 3 1 3 2 1 2 9 3 7 3 9219.5 14538.13860 -1.36058-- 14539.4992 342.3522 117205.02 124. 3 1 3 2 1 2 9 3 7 3 9486.8 14538.13860 -1.42560-- 14539.5642 352.2775 124099.43 125. 3 1 3 2 1 2 9 3 7 3 9746.8 14538.13860 -1.48965-- 14539.6283 361.9307 130993.85 126. 3 1 3 2 1 2 9 3 7 3 10000.0 14538.13860 -1.55286-- 14539.6915 371.3331 137888.26 Standard deviation = 0.000000 ITERATION NO = 1 CONSTANTS, deviations and changes: FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 6874.268699999999626 1:Xab /MHz 35.350000000000001 B /MHz 3197.925799999999981 1:XJ.a/kHz 0. C /MHz 2187.909000000000105 1:XK.a/kHz 0. DJ /kHz 9.881999999999999 1:XJbc/kHz 0. DJK /kHz -1.110000000000000 1:Ma /MHz 0. DK /kHz 46.899999999999998 1:Mb-c/MHz 0. dJ /kHz 3.313000000000000 1:Tr /MHz 0. dK /kHz 19.900000000000002 1:Xd /kHz 0. HJ / Hz 0. HJK / Hz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 2.232641999999999 hK / Hz 0. Mu.b /D 0.661399 LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -13.968 d /cm 26.929999999999999 1:Xb-c/MHz -39.237200000000001 k /cm 0. 1:X.bb /MHz -12.634600000000 1:X.cc /MHz 26.602600000000 ----------------------------------------------------------------------------- | (H2O)2...H35Cl, state S | | | | Voltage (X): 0.0000 10000.0000 QUADRATIC SCALE | | Field : 0.0000 371.3331 | | Stark shift (Y): -2.5000 2.5000 | | Voltage marker: 2000.0000 | | Frequency marker: 1.0000 | |-----------------------------------------4---4---4---4---4---4---4---4---4---4 | . . . 4 .3 | | . . . . | | . . . . | | . . . 4 3 . | |.............................................................................| | . . . 3 . | | . . . 4 . | | . . . 3 . | | . . . . | | . . 4. . 6 6 | . . . 3 . 6 | | . . . . 6 6 | | . . 4 . 3 . 6 | | . . 3. .6 6 5 |.................4...........................6...........................5...| | . . 3 . 6 . 5 5 | | . . . 6 6 . 5 | | . . 4 3 . 6 . 5 5 | | . . 6. 5 .5 | | . 4. 3 6 . 5 5 . | | . 3. 6 . 5 5 . | | . 4 6. 6 5 5. . | | . 6 . 5 5 . . | | 6 5 5. . . | 6,5,,,,,,,,.,,,,,,,,,,,,,,,.,,,,,,,,,,,,,,,,,,,,,.,,,,,,,,,,,,,,,,,,,,,,,,,,,,| 4 . . . . 2 | 1 . . . . 2 | | . . . . | 1 . . . . 2 | | . . . . | | . . . .2 | |1. . . 2 . | | 2 . . . | | 1 . . 2 . | | . . . 2 . | |.............................................................................| | .1 . . 2 . | | . 2 . . 2 . | | . . . 2 . | | . 1 . . . | | . 2 . . 2 . | | . . 2. . | | . 2 2 2 . . | | . 1 . 2 2 . . | | . . . . | |.............................................................................| | . 1 . . . | | . . . . | | . . . . | | . . . . | |------111111111111-----------------------------------------------------------|