____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ tertiary butyl 81.bromide (Legon,Carpenter,Smith... const.) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 52 Lines read in 50 Lines fitted ---> 6 field free and 44 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 3 1 1 1 0.0 12191.81350 0.00001 12191.8135 0.0000 0.00 2. 3 0 3 2 0 2 3 1 1 1 6012.5 12192.01460 0.00104 12192.0136 223.0156 49735.95 3. 3 0 3 2 0 2 3 1 1 1 8003.8 12192.17230 0.00022 12192.1721 296.8769 88135.87 4. 3 0 3 2 0 2 3 1 1 1 10022.9 12192.38390 -0.00024 12192.3841 371.7693 138212.40 5. 3 0 3 2 0 2 3 1 1 1 12006.0 12192.64550 -0.00115 12192.6466 445.3264 198315.61 6. 3 0 3 2 0 2 3 1 3 1 0.0 12083.94000 0.00138 12083.9386 0.0000 0.00 7. 3 0 3 2 0 2 5 1 3 1 0.0 12191.21650 0.00153 12191.2150 0.0000 0.00 8. 3 0 3 2 0 2 5 1 3 1 6012.5 12191.39840 0.00100 12191.3974 223.0156 49735.95 9. 3 0 3 2 0 2 5 1 3 1 8003.8 12191.53440 0.00077 12191.5336 296.8769 88135.87 10. 3 0 3 2 0 2 5 1 3 1 10022.9 12191.70510 0.00013 12191.7050 371.7693 138212.40 11. 3 0 3 2 0 2 5 1 3 1 12006.0 12191.90080 0.00009 12191.9007 445.3264 198315.61 12. 3 0 3 2 0 2 5 3 3 3 6012.5 12191.24080 0.00469 12191.2361 223.0156 49735.95 13. 3 0 3 2 0 2 5 5 3 3 6012.5 12190.99000 0.00016 12190.9898 223.0156 49735.95 14. 3 0 3 2 0 2 5 5 3 3 8003.8 12190.81710 -0.00260 12190.8197 296.8769 88135.87 15. 3 0 3 2 0 2 5 5 3 3 10022.9 12190.60300 0.00059 12190.6024 371.7693 138212.40 16. 3 0 3 2 0 2 5 5 3 3 12006.0 12190.34750 -0.00051 12190.3480 445.3264 198315.61 17. 3 0 3 2 0 2 5 1 5 1 0.0 12115.96290 0.00068 12115.9622 0.0000 0.00 18. 3 0 3 2 0 2 5 3 5 3 6012.5 12115.94770 0.00015 12115.9475 223.0156 49735.95 19. 3 0 3 2 0 2 5 5 5 5 6012.5 12116.04350 0.00143 12116.0421 223.0156 49735.95 20. 3 0 3 2 0 2 7 1 5 1 0.0 12165.16550 -0.00083 12165.1663 0.0000 0.00 21. 3 0 3 2 0 2 7 3 5 3 6010.0 12165.24070 0.00310 12165.2376 222.9228 49694.60 22. 3 0 3 2 0 2 7 5 5 5 8000.6 12165.59670 0.00083 12165.5959 296.7582 88065.41 23. 3 0 3 2 0 2 7 5 5 5 10022.9 12165.82860 -0.00876-- 12165.8374 371.7693 138212.40 24. 3 0 3 2 0 2 7 5 5 5 12006.0 12166.12510 0.00135 12166.1238 445.3264 198315.61 25. 3 0 3 2 0 2 7 1 7 1 0.0 12272.24580 0.00100 12272.2448 0.0000 0.00 26. 3 0 3 2 0 2 7 1 7 1 6012.5 12271.91290 -0.00232 12271.9152 223.0156 49735.95 27. 3 0 3 2 0 2 7 3 7 3 6012.5 12272.04720 -0.00026 12272.0475 223.0156 49735.95 28. 3 0 3 2 0 2 7 3 7 3 8004.8 12271.90260 0.00228 12271.9003 296.9139 88157.89 29. 3 0 3 2 0 2 7 7 7 7 6012.5 12272.69720 -0.00006 12272.6973 223.0156 49735.95 30. 3 0 3 2 0 2 7 7 7 7 8006.9 12273.04600 -0.00172 12273.0477 296.9918 88204.15 31. 3 0 3 2 0 2 7 7 7 7 10022.9 12273.50400 0.00001 12273.5040 371.7693 138212.40 32. 3 0 3 2 0 2 7 7 7 7 12006.0 12274.05210 -0.00127 12274.0534 445.3264 198315.61 33. 3 0 3 2 0 2 9 1 7 1 0.0 0.00000 -12165.23940-- 12165.2394 0.0000 0.00 34. 3 0 3 2 0 2 9 1 7 1 6008.0 12164.99370 -0.00032 12164.9940 222.8487 49661.53 35. 3 0 3 2 0 2 9 1 7 1 8000.6 12164.80610 -0.00098 12164.8071 296.7582 88065.41 36. 3 0 3 2 0 2 9 1 7 1 10022.9 12164.57010 0.00320 12164.5669 371.7693 138212.40 37. 3 0 3 2 0 2 9 1 7 1 12006.0 12164.28600 0.00080 12164.2852 445.3264 198315.61 38. 3 0 3 2 0 2 9 3 7 3 6008.0 12165.13660 0.00008 12165.1365 222.8487 49661.53 39. 3 0 3 2 0 2 9 3 7 3 8000.6 12165.06050 -0.00013 12165.0606 296.7582 88065.41 40. 3 0 3 2 0 2 9 3 7 3 10022.9 12164.96650 -0.00006 12164.9666 371.7693 138212.40 41. 3 0 3 2 0 2 9 3 7 3 12006.0 12164.86060 -0.00107 12164.8617 445.3264 198315.61 42. 3 0 3 2 0 2 9 5 7 5 6010.0 12165.42210 0.00168 12165.4204 222.9228 49694.60 43. 3 0 3 2 0 2 9 5 7 5 8000.6 12165.56480 0.00107 12165.5637 296.7582 88065.41 44. 3 0 3 2 0 2 9 5 7 5 10022.9 12165.75960 0.00394 12165.7557 371.7693 138212.40 45. 3 0 3 2 0 2 9 5 7 5 12006.0 12165.99310 0.00044 12165.9927 445.3264 198315.61 46. 3 0 3 2 0 2 9 7 7 7 6012.5 12165.84360 -0.00032 12165.8439 223.0156 49735.95 47. 3 0 3 2 0 2 9 7 7 7 8000.6 12166.30920 -0.00004 12166.3092 296.7582 88065.41 48. 3 0 3 2 0 2 9 7 7 7 10022.9 12166.91760 0.00033 12166.9173 371.7693 138212.40 49. 3 0 3 2 0 2 9 7 7 7 12006.0 12167.64490 -0.00001 12167.6449 445.3264 198315.61 50. 3 0 3 2 0 2 9 9 7 7 6012.0 12165.55350 0.00220 12165.5513 222.9970 49727.68 51. 3 0 3 2 0 2 9 9 7 7 8000.6 12165.79330 0.00153 12165.7918 296.7582 88065.41 52. 3 0 3 2 0 2 9 9 7 7 12006.0 12166.48150 -0.00169 12166.4832 445.3264 198315.61 Standard deviation = 0.001515 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.257412917 +- 0.000340920 -0.000000083 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 3 1 1 1 0.0 12191.81350 0.00001 12191.8135 0.0000 0.00 2. 3 0 3 2 0 2 3 1 1 1 6012.5 12192.01460 0.00104 12192.0136 223.0156 49735.95 3. 3 0 3 2 0 2 3 1 1 1 8003.8 12192.17230 0.00022 12192.1721 296.8769 88135.87 4. 3 0 3 2 0 2 3 1 1 1 10022.9 12192.38390 -0.00024 12192.3841 371.7693 138212.40 5. 3 0 3 2 0 2 3 1 1 1 12006.0 12192.64550 -0.00115 12192.6466 445.3264 198315.61 6. 3 0 3 2 0 2 3 1 3 1 0.0 12083.94000 0.00138 12083.9386 0.0000 0.00 7. 3 0 3 2 0 2 5 1 3 1 0.0 12191.21650 0.00153 12191.2150 0.0000 0.00 8. 3 0 3 2 0 2 5 1 3 1 6012.5 12191.39840 0.00100 12191.3974 223.0156 49735.95 9. 3 0 3 2 0 2 5 1 3 1 8003.8 12191.53440 0.00077 12191.5336 296.8769 88135.87 10. 3 0 3 2 0 2 5 1 3 1 10022.9 12191.70510 0.00013 12191.7050 371.7693 138212.40 11. 3 0 3 2 0 2 5 1 3 1 12006.0 12191.90080 0.00009 12191.9007 445.3264 198315.61 12. 3 0 3 2 0 2 5 3 3 3 6012.5 12191.24080 0.00469 12191.2361 223.0156 49735.95 13. 3 0 3 2 0 2 5 5 3 3 6012.5 12190.99000 0.00016 12190.9898 223.0156 49735.95 14. 3 0 3 2 0 2 5 5 3 3 8003.8 12190.81710 -0.00260 12190.8197 296.8769 88135.87 15. 3 0 3 2 0 2 5 5 3 3 10022.9 12190.60300 0.00059 12190.6024 371.7693 138212.40 16. 3 0 3 2 0 2 5 5 3 3 12006.0 12190.34750 -0.00051 12190.3480 445.3264 198315.61 17. 3 0 3 2 0 2 5 1 5 1 0.0 12115.96290 0.00068 12115.9622 0.0000 0.00 18. 3 0 3 2 0 2 5 3 5 3 6012.5 12115.94770 0.00015 12115.9475 223.0156 49735.95 19. 3 0 3 2 0 2 5 5 5 5 6012.5 12116.04350 0.00143 12116.0421 223.0156 49735.95 20. 3 0 3 2 0 2 7 1 5 1 0.0 12165.16550 -0.00083 12165.1663 0.0000 0.00 21. 3 0 3 2 0 2 7 3 5 3 6010.0 12165.24070 0.00310 12165.2376 222.9228 49694.60 22. 3 0 3 2 0 2 7 5 5 5 8000.6 12165.59670 0.00083 12165.5959 296.7582 88065.41 23. 3 0 3 2 0 2 7 5 5 5 10022.9 12165.82860 -0.00876-- 12165.8374 371.7693 138212.40 24. 3 0 3 2 0 2 7 5 5 5 12006.0 12166.12510 0.00135 12166.1238 445.3264 198315.61 25. 3 0 3 2 0 2 7 1 7 1 0.0 12272.24580 0.00100 12272.2448 0.0000 0.00 26. 3 0 3 2 0 2 7 1 7 1 6012.5 12271.91290 -0.00232 12271.9152 223.0156 49735.95 27. 3 0 3 2 0 2 7 3 7 3 6012.5 12272.04720 -0.00026 12272.0475 223.0156 49735.95 28. 3 0 3 2 0 2 7 3 7 3 8004.8 12271.90260 0.00228 12271.9003 296.9139 88157.89 29. 3 0 3 2 0 2 7 7 7 7 6012.5 12272.69720 -0.00006 12272.6973 223.0156 49735.95 30. 3 0 3 2 0 2 7 7 7 7 8006.9 12273.04600 -0.00172 12273.0477 296.9918 88204.15 31. 3 0 3 2 0 2 7 7 7 7 10022.9 12273.50400 0.00001 12273.5040 371.7693 138212.40 32. 3 0 3 2 0 2 7 7 7 7 12006.0 12274.05210 -0.00127 12274.0534 445.3264 198315.61 33. 3 0 3 2 0 2 9 1 7 1 0.0 0.00000 -12165.23940-- 12165.2394 0.0000 0.00 34. 3 0 3 2 0 2 9 1 7 1 6008.0 12164.99370 -0.00032 12164.9940 222.8487 49661.53 35. 3 0 3 2 0 2 9 1 7 1 8000.6 12164.80610 -0.00098 12164.8071 296.7582 88065.41 36. 3 0 3 2 0 2 9 1 7 1 10022.9 12164.57010 0.00320 12164.5669 371.7693 138212.40 37. 3 0 3 2 0 2 9 1 7 1 12006.0 12164.28600 0.00080 12164.2852 445.3264 198315.61 38. 3 0 3 2 0 2 9 3 7 3 6008.0 12165.13660 0.00008 12165.1365 222.8487 49661.53 39. 3 0 3 2 0 2 9 3 7 3 8000.6 12165.06050 -0.00013 12165.0606 296.7582 88065.41 40. 3 0 3 2 0 2 9 3 7 3 10022.9 12164.96650 -0.00006 12164.9666 371.7693 138212.40 41. 3 0 3 2 0 2 9 3 7 3 12006.0 12164.86060 -0.00107 12164.8617 445.3264 198315.61 42. 3 0 3 2 0 2 9 5 7 5 6010.0 12165.42210 0.00168 12165.4204 222.9228 49694.60 43. 3 0 3 2 0 2 9 5 7 5 8000.6 12165.56480 0.00107 12165.5637 296.7582 88065.41 44. 3 0 3 2 0 2 9 5 7 5 10022.9 12165.75960 0.00394 12165.7557 371.7693 138212.40 45. 3 0 3 2 0 2 9 5 7 5 12006.0 12165.99310 0.00044 12165.9927 445.3264 198315.61 46. 3 0 3 2 0 2 9 7 7 7 6012.5 12165.84360 -0.00032 12165.8439 223.0156 49735.95 47. 3 0 3 2 0 2 9 7 7 7 8000.6 12166.30920 -0.00004 12166.3092 296.7582 88065.41 48. 3 0 3 2 0 2 9 7 7 7 10022.9 12166.91760 0.00033 12166.9173 371.7693 138212.40 49. 3 0 3 2 0 2 9 7 7 7 12006.0 12167.64490 -0.00001 12167.6449 445.3264 198315.61 50. 3 0 3 2 0 2 9 9 7 7 6012.0 12165.55350 0.00220 12165.5513 222.9970 49727.68 51. 3 0 3 2 0 2 9 9 7 7 8000.6 12165.79330 0.00153 12165.7918 296.7582 88065.41 52. 3 0 3 2 0 2 9 9 7 7 12006.0 12166.48150 -0.00169 12166.4832 445.3264 198315.61 Standard deviation = 0.001515 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 2.257412917 +- 0.000340920 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4519. 1:Xab /MHz 0. B /MHz 2028.37721 1:XJ.a/kHz 0. C /MHz 0. 1:XK.a/kHz 0. DJ /kHz 0.292078 1:XJbc/kHz 0. DJK /kHz 0.88085 1:Ma /MHz 0. DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.01108 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 2.25741(34) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 427.7087 d /cm 26.96 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz -213.854350000000 1:X.cc /MHz -213.854350000000 ------------------------------------------------------------------------------