____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 8.XII.2002 Zbigniew KISIEL ------------------------------------------------------------------------------ camph , 15.X.2002 ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 110 Lines read in 110 Lines fitted ---> 12 field free and 98 at non-zero field 3 Constants fitted TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc -1 +1 -1 +1 1. 4 2 3 3 1 2 8 0 6 0 0.0 9781.80900 0.00017 2. 4 2 3 3 1 2 8 2 6 2 945.7 9781.65700 -0.00206 3. 4 2 3 3 1 2 8 2 6 2 1336.4 9781.50850 -0.00135 4. 4 2 3 3 1 2 8 2 6 2 1636.5 9781.36230 0.00165 5. 4 2 3 3 1 2 8 2 6 2 1888.4 9781.21250 0.00023 6. 4 2 3 3 1 2 8 2 6 2 2113.5 9781.06010 -0.00173 !------------------------------------------------------------------------------- 7. 5 3 3 4 2 2 10 2 8 2 0.0 12799.97630 -0.00002 8. 5 3 3 4 2 2 10 2 8 2 568.5 12799.78300 -0.00091 9. 5 3 3 4 2 2 10 2 8 2 798.8 12799.60060 0.00344 10. 5 3 3 4 2 2 10 2 8 2 982.2 12799.40570 0.00150 !------------------------------------------------------------------------------- 11. 5 2 4 4 1 3 10 0 8 0 0.0 11893.77040 -0.00053 12. 5 2 4 4 1 3 10 2 8 2 2529.7 11893.54610 -0.00424 13. 5 2 4 4 1 3 10 2 8 2 3581.8 11893.32750 -0.00134 14. 5 2 4 4 1 3 10 2 8 2 4370.9 11893.11020 -0.00260 15. 5 2 4 4 1 3 10 2 8 2 5057.8 11892.88760 -0.00239 16. 5 2 4 4 1 3 10 2 8 2 5668.5 11892.66160 -0.00318 17. 5 2 4 4 1 3 10 2 8 2 6196.2 11892.44880 -0.00087 18. 5 2 4 4 1 3 10 4 8 4 1131.0 11893.61740 -0.00299 19. 5 2 4 4 1 3 10 4 8 4 1603.9 11893.46570 -0.00257 20. 5 2 4 4 1 3 10 4 8 4 1965.8 11893.31510 -0.00131 21. 5 2 4 4 1 3 10 4 8 4 2267.4 11893.16170 -0.00473 22. 5 2 4 4 1 3 10 4 8 4 2535.6 11893.01350 -0.00170 23. 5 2 4 4 1 3 10 4 8 4 2778.8 11892.86150 -0.00205 24. 5 2 4 4 1 3 10 4 8 4 2998.9 11892.71130 -0.00314 !------------------------------------------------------------------------------- 25. 4 0 4 3 0 3 8 0 6 0 0.0 8975.68320 -0.00010 26. 4 0 4 3 0 3 8 4 6 4 2530.5 8975.89860 0.00161 27. 4 0 4 3 0 3 8 4 6 4 3582.4 8976.11580 0.00221 28. 4 0 4 3 0 3 8 4 6 4 4371.6 8976.32710 0.00007 29. 4 0 4 3 0 3 8 4 6 4 5060.7 8976.55080 0.00068 30. 4 0 4 3 0 3 8 4 6 4 6203.3 8976.99990 0.00168 31. 4 0 4 3 0 3 8 4 6 4 7161.4 8977.45420 0.00162 32. 4 0 4 3 0 3 8 4 6 4 8000.4 8977.91100 -0.00159 33. 4 0 4 3 0 3 8 6 6 6 2530.5 8976.26330 0.00010 34. 4 0 4 3 0 3 8 6 6 6 3582.4 8976.85790 0.00290 35. 4 0 4 3 0 3 8 6 6 6 4371.6 8977.44040 -0.00172 36. 4 0 4 3 0 3 8 6 6 6 5060.7 8978.06580 0.00574 !------------------------------------------------------------------------------- 37. 4 1 3 3 1 2 8 0 6 0 0.0 9250.65450 -0.00174 38. 4 1 3 3 1 2 8 2 6 2 2530.5 9250.40160 -0.00070 39. 4 1 3 3 1 2 8 2 6 2 3577.0 9250.15100 0.00185 40. 4 1 3 3 1 2 8 4 6 4 2530.5 9249.77780 0.00104 41. 4 1 3 3 1 2 8 4 6 4 3577.0 9248.90720 0.00223 42. 4 1 3 3 1 2 8 4 6 4 4383.1 9248.04230 0.00653 !------------------------------------------------------------------------------- 43. 5 2 4 4 2 3 10 0 8 0 0.0 11362.61760 -0.00073 44. 5 2 4 4 2 3 10 2 8 2 2530.1 11363.21460 0.00107 45. 5 2 4 4 2 3 10 2 8 2 3577.0 11363.79900 -0.00419 46. 5 2 4 4 2 3 10 2 8 2 4383.1 11364.38730 -0.00295 47. 5 2 4 4 2 3 10 2 8 2 5061.5 11364.96630 -0.00551 48. 5 2 4 4 2 3 10 2 8 2 5660.9 11365.55380 0.00321 !------------------------------------------------------------------------------- 49. 5 1 4 4 1 3 10 0 8 0 0.0 11514.45900 -0.00101 50. 5 1 4 4 1 3 10 4 8 4 2527.3 11514.29930 -0.00267 51. 5 1 4 4 1 3 10 4 8 4 3583.8 11514.14040 -0.00226 52. 5 1 4 4 1 3 10 4 8 4 4381.0 11513.98550 -0.00090 53. 5 1 4 4 1 3 10 4 8 4 5064.9 11513.82640 -0.00145 54. 5 1 4 4 1 3 10 4 8 4 5664.7 11513.66990 -0.00044 55. 5 1 4 4 1 3 10 4 8 4 6200.5 11513.51440 -0.00077 56. 5 1 4 4 1 3 10 4 8 4 6702.0 11513.35680 -0.00088 57. 5 1 4 4 1 3 10 6 8 6 2527.3 11514.13690 -0.00176 58. 5 1 4 4 1 3 10 6 8 6 3583.8 11513.81600 -0.00002 59. 5 1 4 4 1 3 10 6 8 6 4381.0 11513.49860 -0.00228 60. 5 1 4 4 1 3 10 6 8 6 5064.9 11513.18110 -0.00137 61. 5 1 4 4 1 3 10 6 8 6 5664.7 11512.86790 0.00040 62. 5 1 4 4 1 3 10 6 8 6 6200.5 11512.55660 -0.00197 63. 5 1 4 4 1 3 10 6 8 6 6702.0 11512.24480 -0.00162 !------------------------------------------------------------------------------- 64. 5 2 3 4 2 2 10 0 8 0 0.0 11599.93810 -0.00137 65. 5 2 3 4 2 2 10 2 8 2 2527.3 11599.33430 0.00124 66. 5 2 3 4 2 2 10 2 8 2 3583.8 11598.72610 0.00118 67. 5 2 3 4 2 2 10 2 8 2 4381.0 11598.13260 0.00110 68. 5 2 3 4 2 2 10 2 8 2 5064.9 11597.53420 0.00180 69. 5 2 3 4 2 2 10 2 8 2 5664.7 11596.94620 0.00606 !------------------------------------------------------------------------------- 70. 6 1 5 5 1 4 12 0 10 0 0.0 13741.90280 -0.00013 71. 6 1 5 5 1 4 12 4 10 4 3577.9 13741.83400 -0.00366 72. 6 1 5 5 1 4 12 4 10 4 5059.8 13741.76980 -0.00295 73. 6 1 5 5 1 4 12 4 10 4 6199.9 13741.70480 -0.00320 74. 6 1 5 5 1 4 12 4 10 4 9643.3 13741.43780 0.00100 75. 6 1 5 5 1 4 12 4 10 4 10403.5 13741.36060 -0.00161 76. 6 1 5 5 1 4 12 6 10 6 3577.9 13741.79390 -0.00416 77. 6 1 5 5 1 4 12 6 10 6 5059.8 13741.69230 -0.00262 78. 6 1 5 5 1 4 12 6 10 6 6199.9 13741.59060 -0.00262 79. 6 1 5 5 1 4 12 6 10 6 8454.3 13741.33960 -0.00005 80. 6 1 5 5 1 4 12 6 10 6 9640.2 13741.17840 -0.00294 81. 6 1 5 5 1 4 12 6 10 6 10403.5 13741.07180 0.00020 82. 6 1 5 5 1 4 12 8 10 8 5059.8 13741.58820 -0.00128 83. 6 1 5 5 1 4 12 8 10 8 6199.9 13741.43800 -0.00254 84. 6 1 5 5 1 4 12 8 10 8 8455.7 13741.07920 -0.00389 85. 6 1 5 5 1 4 12 8 10 8 9643.7 13740.87300 0.00161 86. 6 1 5 5 1 4 12 8 10 8 10403.6 13740.73340 0.00179 87. 6 1 5 5 1 4 12 10 10 10 8454.3 13740.80200 -0.00229 88. 6 1 5 5 1 4 12 10 10 10 9643.3 13740.56210 0.00060 89. 6 1 5 5 1 4 12 10 10 10 10403.6 13740.41700 0.00109 !------------------------------------------------------------------------------- 90. 6 2 4 5 2 3 12 0 10 0 0.0 13929.05040 0.00315 91. 6 2 4 5 2 3 12 2 10 2 2530.2 13928.92160 -0.00265 92. 6 2 4 5 2 3 12 2 10 2 3577.9 13928.80020 -0.00119 93. 6 2 4 5 2 3 12 2 10 2 4379.7 13928.67860 -0.00040 94. 6 2 4 5 2 3 12 2 10 2 5059.8 13928.55620 0.00026 95. 6 2 4 5 2 3 12 2 10 2 5661.4 13928.43240 -0.00001 96. 6 2 4 5 2 3 12 2 10 2 6199.9 13928.31150 0.00133 97. 6 2 4 5 2 3 12 4 10 4 5661.4 13926.72850 0.00272 ! !------------------------------------------------------------------------------- ! ! Transitions affected by close mu_c-type near-degeneracies ! 98. 5 0 5 4 0 4 10 0 8 0 0.0 11162.93550 0.00015 99. 5 0 5 4 0 4 10 4 8 4 2529.5 11162.99420 0.00243 100. 5 0 5 4 0 4 10 4 8 4 3577.0 11163.05380 0.00532 101. 5 0 5 4 0 4 10 4 8 4 4383.1 11163.11160 0.00590 102. 5 0 5 4 0 4 10 4 8 4 5061.5 11163.15980 -0.00335 103. 5 0 5 4 0 4 10 4 8 4 5662.6 11163.21830 -0.00297 104. 5 0 5 4 0 4 10 6 8 6 2529.5 11163.11340 0.00520 !------------------------------------------------------------------------------- 105. 5 1 5 4 1 4 10 0 8 0 0.0 11128.70380 -0.00005 106. 5 1 5 4 1 4 10 4 8 4 2531.2 11128.91200 0.00321 107. 5 1 5 4 1 4 10 4 8 4 3580.5 11129.11770 0.00417 108. 5 1 5 4 1 4 10 4 8 4 4378.7 11129.31980 0.00383 109. 5 1 5 4 1 4 10 4 8 4 5061.5 11129.52450 0.00352 110. 5 1 5 4 1 4 10 4 8 4 5662.6 11129.72470 -0.00091 Standard deviation = 0.002562 ITERATION NO = 5 CONSTANTS, deviations and changes: Mu.a = 2.993369735 +- 0.000358852 0.000000000 Mu.b = -0.729836250 +- 0.000242931 0.000000000 Mu.c = -0.080441770 +- 0.000674137 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 1446.969006 1:Xab /MHz 0. B /MHz 1183.367113 1:XJ.a/kHz 0. C /MHz 1097.101030 1:XK.a/kHz 0. DJ /kHz 0.03348038 1:XJbc/kHz 0. DJK /kHz 0.08368131 1:Ma /MHz 0. DK /kHz -0.06557013 1:Mb-c/MHz 0. dJ /kHz 0.0028638 1:Tr /MHz 0. dK /kHz 0.02485841 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 2.99336(35) hK / Hz 0. Mu.b /D -0.72983(24) LKKJ /mHz 0. Mu.c /D -0.08044(67) 1:Xa /MHz 0. d /cm 26.93 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.c Mu.a 1.0000 Mu.b -0.3513 1.0000 Mu.c 0.0259 -0.6773 1.0000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------