____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ tert-butyl-iodide, measured 14.XII.2000 ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 65 Lines read in 65 Lines fitted ---> 3 field free and 62 at non-zero field 1 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 Calc Field Field**2 -1 +1 -1 +1 1. 3 0 3 2 0 2 7 1 5 1 0.0 9309.21410 0.00063 9309.2135 0.0000 0.00 2. 3 0 3 2 0 2 7 1 5 1 3795.8 9309.31140 0.00115 9309.3103 140.7938 19822.89 3. 3 0 3 2 0 2 7 1 5 1 5364.9 9309.40890 0.00132 9309.4076 198.9948 39598.93 4. 3 0 3 2 0 2 7 1 5 1 6573.7 9309.50780 0.00173 9309.5061 243.8316 59453.85 5. 3 0 3 2 0 2 7 1 5 1 7585.9 9309.60610 0.00143 9309.6047 281.3761 79172.52 6. 3 0 3 2 0 2 7 1 5 1 8485.0 9309.70580 0.00094 9309.7049 314.7255 99052.15 7. 3 0 3 2 0 2 7 1 5 1 9299.5 9309.80470 -0.00139 9309.8061 344.9369 118981.50 8. 3 0 3 2 0 2 7 1 5 1 10039.9 9309.90610 -0.00086 9309.9070 372.3999 138681.65 9. 3 0 3 2 0 2 7 3 5 3 3795.8 9309.24810 0.00208 9309.2460 140.7938 19822.89 10. 3 0 3 2 0 2 7 3 5 3 5364.9 9309.28220 0.00199 9309.2802 198.9948 39598.93 11. 3 0 3 2 0 2 7 3 5 3 6573.7 9309.31830 0.00199 9309.3163 243.8316 59453.85 12. 3 0 3 2 0 2 7 3 5 3 7585.9 9309.35540 0.00146 9309.3539 281.3761 79172.52 13. 3 0 3 2 0 2 7 3 5 3 8485.0 9309.39500 0.00132 9309.3937 314.7255 99052.15 14. 3 0 3 2 0 2 7 3 5 3 9299.5 9309.43660 0.00123 9309.4354 344.9369 118981.50 15. 3 0 3 2 0 2 7 3 5 3 10039.9 9309.47950 0.00109 9309.4784 372.3999 138681.65 16. 3 0 3 2 0 2 7 5 5 5 3795.8 9309.11680 -0.00052 9309.1173 140.7938 19822.89 17. 3 0 3 2 0 2 7 5 5 5 5364.9 9309.02350 -0.00107 9309.0246 198.9948 39598.93 18. 3 0 3 2 0 2 7 5 5 5 6573.7 9308.93500 0.00033 9308.9347 243.8316 59453.85 19. 3 0 3 2 0 2 7 5 5 5 7585.9 9308.84930 0.00071 9308.8486 281.3761 79172.52 20. 3 0 3 2 0 2 7 5 5 5 8485.0 9308.76570 0.00065 9308.7651 314.7255 99052.15 21. 3 0 3 2 0 2 7 5 5 5 9299.5 9308.68610 0.00155 9308.6846 344.9369 118981.50 22. 3 0 3 2 0 2 7 5 5 5 10039.9 9308.60930 0.00117 9308.6081 372.3999 138681.65 ! !------------------------------------------------- ! 23. 3 0 3 2 0 2 9 1 7 1 0.0 9400.78810 0.00021 9400.7879 0.0000 0.00 24. 3 0 3 2 0 2 9 1 7 1 3797.2 9400.83230 0.00563 9400.8267 140.8457 19837.51 25. 3 0 3 2 0 2 9 1 7 1 5364.9 9400.86820 0.00277 9400.8654 198.9948 39598.93 26. 3 0 3 2 0 2 9 3 7 3 3797.2 9400.81310 -0.00357 9400.8167 140.8457 19837.51 27. 3 0 3 2 0 2 9 3 7 3 5364.9 9400.84510 0.00086 9400.8442 198.9948 39598.93 28. 3 0 3 2 0 2 9 5 7 5 3797.2 9400.79450 -0.00245 9400.7970 140.8457 19837.51 29. 3 0 3 2 0 2 9 5 7 5 5364.9 9400.80790 0.00490 9400.8030 198.9948 39598.93 30. 3 0 3 2 0 2 9 7 7 7 3797.2 9400.76960 0.00153 9400.7681 140.8457 19837.51 31. 3 0 3 2 0 2 9 7 7 7 5364.9 9400.74100 -0.00294 9400.7439 198.9948 39598.93 ! !------------------------------------------------- ! 32. 3 0 3 2 0 2 11 1 9 1 0.0 9384.93520 0.00157 9384.9336 0.0000 0.00 33. 3 0 3 2 0 2 11 1 9 1 3797.2 9384.82990 0.00069 9384.8292 140.8457 19837.51 34. 3 0 3 2 0 2 11 1 9 1 5364.9 9384.72560 0.00062 9384.7250 198.9948 39598.93 35. 3 0 3 2 0 2 11 1 9 1 6572.2 9384.62020 0.00001 9384.6202 243.7760 59426.72 36. 3 0 3 2 0 2 11 1 9 1 7585.9 9384.51690 0.00128 9384.5156 281.3761 79172.52 37. 3 0 3 2 0 2 11 1 9 1 8485.0 9384.41090 0.00076 9384.4101 314.7255 99052.15 38. 3 0 3 2 0 2 11 1 9 1 9299.5 9384.30490 0.00068 9384.3042 344.9369 118981.50 39. 3 0 3 2 0 2 11 1 9 1 10039.9 9384.19900 -0.00006 9384.1991 372.3999 138681.65 40. 3 0 3 2 0 2 11 3 9 3 3797.2 9384.86600 -0.00182 9384.8678 140.8457 19837.51 41. 3 0 3 2 0 2 11 3 9 3 5364.9 9384.80030 -0.00165 9384.8019 198.9948 39598.93 42. 3 0 3 2 0 2 11 3 9 3 6572.2 9384.73480 -0.00075 9384.7355 243.7760 59426.72 43. 3 0 3 2 0 2 11 3 9 3 7585.9 9384.66900 -0.00012 9384.6691 281.3761 79172.52 44. 3 0 3 2 0 2 11 3 9 3 8485.0 9384.60090 -0.00104 9384.6019 314.7255 99052.15 45. 3 0 3 2 0 2 11 3 9 3 9299.5 9384.53440 0.00012 9384.5343 344.9369 118981.50 46. 3 0 3 2 0 2 11 3 9 3 10039.9 9384.46790 0.00079 9384.4671 372.3999 138681.65 47. 3 0 3 2 0 2 11 5 9 5 3797.2 9384.94800 0.00292 9384.9451 140.8457 19837.51 48. 3 0 3 2 0 2 11 5 9 5 5364.9 9384.95880 0.00274 9384.9561 198.9948 39598.93 49. 3 0 3 2 0 2 11 5 9 5 6572.2 9384.96890 0.00225 9384.9666 243.7760 59426.72 50. 3 0 3 2 0 2 11 5 9 5 7585.9 9384.97960 0.00282 9384.9768 281.3761 79172.52 51. 3 0 3 2 0 2 11 5 9 5 8485.0 9384.98900 0.00244 9384.9866 314.7255 99052.15 52. 3 0 3 2 0 2 11 7 9 7 3797.2 9385.06130 0.00023 9385.0611 140.8457 19837.51 53. 3 0 3 2 0 2 11 7 9 7 5364.9 9385.18840 0.00076 9385.1876 198.9948 39598.93 54. 3 0 3 2 0 2 11 7 9 7 6573.7 9385.31490 0.00048 9385.3144 243.8316 59453.85 55. 3 0 3 2 0 2 11 7 9 7 7585.9 9385.44070 0.00075 9385.4400 281.3761 79172.52 56. 3 0 3 2 0 2 11 7 9 7 8485.0 9385.56640 0.00028 9385.5661 314.7255 99052.15 57. 3 0 3 2 0 2 11 7 9 7 9299.5 9385.69340 0.00118 9385.6922 344.9369 118981.50 58. 3 0 3 2 0 2 11 7 9 7 10039.9 9385.81660 0.00012 9385.8165 372.3999 138681.65 59. 3 0 3 2 0 2 11 9 9 9 3797.2 9385.21580 -0.00013 9385.2159 140.8457 19837.51 60. 3 0 3 2 0 2 11 9 9 9 5364.9 9385.49780 0.00059 9385.4972 198.9948 39598.93 61. 3 0 3 2 0 2 11 9 9 9 6573.7 9385.78070 0.00081 9385.7799 243.8316 59453.85 62. 3 0 3 2 0 2 11 9 9 9 7585.9 9386.06150 0.00080 9386.0607 281.3761 79172.52 63. 3 0 3 2 0 2 11 9 9 9 8485.0 9386.34420 0.00033 9386.3439 314.7255 99052.15 64. 3 0 3 2 0 2 11 9 9 9 9299.5 9386.62710 -0.00072 9386.6278 344.9369 118981.50 65. 3 0 3 2 0 2 11 9 9 9 10039.9 9386.90700 -0.00156 9386.9086 372.3999 138681.65 Standard deviation = 0.001714 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.212195773 +- 0.000445478 0.000010873 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 1. 3 0 3 2 0 2 7 1 5 1 0.0 9309.21410 0.00063 9309.2135 0.0000 0.00 2. 3 0 3 2 0 2 7 1 5 1 3795.8 9309.31140 0.00115 9309.3103 140.7938 19822.89 3. 3 0 3 2 0 2 7 1 5 1 5364.9 9309.40890 0.00132 9309.4076 198.9948 39598.93 4. 3 0 3 2 0 2 7 1 5 1 6573.7 9309.50780 0.00173 9309.5061 243.8316 59453.85 5. 3 0 3 2 0 2 7 1 5 1 7585.9 9309.60610 0.00143 9309.6047 281.3761 79172.52 6. 3 0 3 2 0 2 7 1 5 1 8485.0 9309.70580 0.00094 9309.7049 314.7255 99052.15 7. 3 0 3 2 0 2 7 1 5 1 9299.5 9309.80470 -0.00140 9309.8061 344.9369 118981.50 8. 3 0 3 2 0 2 7 1 5 1 10039.9 9309.90610 -0.00086 9309.9070 372.3999 138681.65 9. 3 0 3 2 0 2 7 3 5 3 3795.8 9309.24810 0.00208 9309.2460 140.7938 19822.89 10. 3 0 3 2 0 2 7 3 5 3 5364.9 9309.28220 0.00199 9309.2802 198.9948 39598.93 11. 3 0 3 2 0 2 7 3 5 3 6573.7 9309.31830 0.00199 9309.3163 243.8316 59453.85 12. 3 0 3 2 0 2 7 3 5 3 7585.9 9309.35540 0.00146 9309.3539 281.3761 79172.52 13. 3 0 3 2 0 2 7 3 5 3 8485.0 9309.39500 0.00131 9309.3937 314.7255 99052.15 14. 3 0 3 2 0 2 7 3 5 3 9299.5 9309.43660 0.00123 9309.4354 344.9369 118981.50 15. 3 0 3 2 0 2 7 3 5 3 10039.9 9309.47950 0.00109 9309.4784 372.3999 138681.65 16. 3 0 3 2 0 2 7 5 5 5 3795.8 9309.11680 -0.00052 9309.1173 140.7938 19822.89 17. 3 0 3 2 0 2 7 5 5 5 5364.9 9309.02350 -0.00107 9309.0246 198.9948 39598.93 18. 3 0 3 2 0 2 7 5 5 5 6573.7 9308.93500 0.00033 9308.9347 243.8316 59453.85 19. 3 0 3 2 0 2 7 5 5 5 7585.9 9308.84930 0.00071 9308.8486 281.3761 79172.52 20. 3 0 3 2 0 2 7 5 5 5 8485.0 9308.76570 0.00065 9308.7651 314.7255 99052.15 21. 3 0 3 2 0 2 7 5 5 5 9299.5 9308.68610 0.00155 9308.6845 344.9369 118981.50 22. 3 0 3 2 0 2 7 5 5 5 10039.9 9308.60930 0.00117 9308.6081 372.3999 138681.65 ! !------------------------------------------------- ! 23. 3 0 3 2 0 2 9 1 7 1 0.0 9400.78810 0.00021 9400.7879 0.0000 0.00 24. 3 0 3 2 0 2 9 1 7 1 3797.2 9400.83230 0.00563 9400.8267 140.8457 19837.51 25. 3 0 3 2 0 2 9 1 7 1 5364.9 9400.86820 0.00277 9400.8654 198.9948 39598.93 26. 3 0 3 2 0 2 9 3 7 3 3797.2 9400.81310 -0.00357 9400.8167 140.8457 19837.51 27. 3 0 3 2 0 2 9 3 7 3 5364.9 9400.84510 0.00086 9400.8442 198.9948 39598.93 28. 3 0 3 2 0 2 9 5 7 5 3797.2 9400.79450 -0.00245 9400.7970 140.8457 19837.51 29. 3 0 3 2 0 2 9 5 7 5 5364.9 9400.80790 0.00490 9400.8030 198.9948 39598.93 30. 3 0 3 2 0 2 9 7 7 7 3797.2 9400.76960 0.00153 9400.7681 140.8457 19837.51 31. 3 0 3 2 0 2 9 7 7 7 5364.9 9400.74100 -0.00294 9400.7439 198.9948 39598.93 ! !------------------------------------------------- ! 32. 3 0 3 2 0 2 11 1 9 1 0.0 9384.93520 0.00157 9384.9336 0.0000 0.00 33. 3 0 3 2 0 2 11 1 9 1 3797.2 9384.82990 0.00069 9384.8292 140.8457 19837.51 34. 3 0 3 2 0 2 11 1 9 1 5364.9 9384.72560 0.00062 9384.7250 198.9948 39598.93 35. 3 0 3 2 0 2 11 1 9 1 6572.2 9384.62020 0.00002 9384.6202 243.7760 59426.72 36. 3 0 3 2 0 2 11 1 9 1 7585.9 9384.51690 0.00128 9384.5156 281.3761 79172.52 37. 3 0 3 2 0 2 11 1 9 1 8485.0 9384.41090 0.00077 9384.4101 314.7255 99052.15 38. 3 0 3 2 0 2 11 1 9 1 9299.5 9384.30490 0.00068 9384.3042 344.9369 118981.50 39. 3 0 3 2 0 2 11 1 9 1 10039.9 9384.19900 -0.00005 9384.1991 372.3999 138681.65 40. 3 0 3 2 0 2 11 3 9 3 3797.2 9384.86600 -0.00182 9384.8678 140.8457 19837.51 41. 3 0 3 2 0 2 11 3 9 3 5364.9 9384.80030 -0.00165 9384.8019 198.9948 39598.93 42. 3 0 3 2 0 2 11 3 9 3 6572.2 9384.73480 -0.00075 9384.7355 243.7760 59426.72 43. 3 0 3 2 0 2 11 3 9 3 7585.9 9384.66900 -0.00012 9384.6691 281.3761 79172.52 44. 3 0 3 2 0 2 11 3 9 3 8485.0 9384.60090 -0.00103 9384.6019 314.7255 99052.15 45. 3 0 3 2 0 2 11 3 9 3 9299.5 9384.53440 0.00012 9384.5343 344.9369 118981.50 46. 3 0 3 2 0 2 11 3 9 3 10039.9 9384.46790 0.00079 9384.4671 372.3999 138681.65 47. 3 0 3 2 0 2 11 5 9 5 3797.2 9384.94800 0.00292 9384.9451 140.8457 19837.51 48. 3 0 3 2 0 2 11 5 9 5 5364.9 9384.95880 0.00274 9384.9561 198.9948 39598.93 49. 3 0 3 2 0 2 11 5 9 5 6572.2 9384.96890 0.00225 9384.9666 243.7760 59426.72 50. 3 0 3 2 0 2 11 5 9 5 7585.9 9384.97960 0.00282 9384.9768 281.3761 79172.52 51. 3 0 3 2 0 2 11 5 9 5 8485.0 9384.98900 0.00244 9384.9866 314.7255 99052.15 52. 3 0 3 2 0 2 11 7 9 7 3797.2 9385.06130 0.00023 9385.0611 140.8457 19837.51 53. 3 0 3 2 0 2 11 7 9 7 5364.9 9385.18840 0.00076 9385.1876 198.9948 39598.93 54. 3 0 3 2 0 2 11 7 9 7 6573.7 9385.31490 0.00047 9385.3144 243.8316 59453.85 55. 3 0 3 2 0 2 11 7 9 7 7585.9 9385.44070 0.00074 9385.4400 281.3761 79172.52 56. 3 0 3 2 0 2 11 7 9 7 8485.0 9385.56640 0.00027 9385.5661 314.7255 99052.15 57. 3 0 3 2 0 2 11 7 9 7 9299.5 9385.69340 0.00117 9385.6922 344.9369 118981.50 58. 3 0 3 2 0 2 11 7 9 7 10039.9 9385.81660 0.00011 9385.8165 372.3999 138681.65 59. 3 0 3 2 0 2 11 9 9 9 3797.2 9385.21580 -0.00013 9385.2159 140.8457 19837.51 60. 3 0 3 2 0 2 11 9 9 9 5364.9 9385.49780 0.00058 9385.4972 198.9948 39598.93 61. 3 0 3 2 0 2 11 9 9 9 6573.7 9385.78070 0.00080 9385.7799 243.8316 59453.85 62. 3 0 3 2 0 2 11 9 9 9 7585.9 9386.06150 0.00079 9386.0607 281.3761 79172.52 63. 3 0 3 2 0 2 11 9 9 9 8485.0 9386.34420 0.00032 9386.3439 314.7255 99052.15 64. 3 0 3 2 0 2 11 9 9 9 9299.5 9386.62710 -0.00073 9386.6278 344.9369 118981.50 65. 3 0 3 2 0 2 11 9 9 9 10039.9 9386.90700 -0.00158 9386.9086 372.3999 138681.65 Standard deviation = 0.001714 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 2.212195773 +- 0.000445474 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4500. 1:Xab /MHz 0. B /MHz 1560.59959 1:XJ.a/kHz 0. C /MHz 0. 1:XK.a/kHz 0. DJ /kHz 0.19348 1:XJbc/kHz 0. DJK /kHz 0.6917 1:Ma /MHz -0.00113 DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.013354 dK /kHz 0. 1:Xd /kHz 0. HJ / Hz 0. 1:Xbc /MHz 0. HJK / Hz 0. 1:Xac /MHz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 2.21219(44) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -1708.2657 d /cm 26.96 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz 854.132850000000 1:X.cc /MHz 854.132850000000 ------------------------------------------------------------------------------