____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ tertiary butyl 79.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 38 Lines read in 38 Lines fitted ---> 7 field free and 31 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 12291.28880 -0.00002 12291.2888 0.0000 0.00 2. 3 0 3 2 0 2 3 1 1 1 6010.3 12291.48550 0.00151 12291.4840 222.9340 49699.56 3. 3 0 3 2 0 2 3 1 1 1 8002.6 12291.63900 0.00087 12291.6381 296.8323 88109.44 4. 3 0 3 2 0 2 3 1 1 1 10022.9 12291.84370 0.00017 12291.8435 371.7693 138212.40 5. 3 0 3 2 0 2 3 1 1 1 12006.0 12292.09650 0.00006 12292.0964 445.3264 198315.61 6. 3 0 3 2 0 2 3 1 3 1 0.0 12161.94900 -0.00151 12161.9505 0.0000 0.00 7. 3 0 3 2 0 2 3 1 3 1 6010.3 12162.18510 0.00362 12162.1815 222.9340 49699.56 8. 3 0 3 2 0 2 3 3 3 3 6010.3 12161.72370 -0.00124 12161.7249 222.9340 49699.56 9. 3 0 3 2 0 2 5 1 3 1 0.0 12290.43600 0.00151 12290.4345 0.0000 0.00 10. 3 0 3 2 0 2 5 1 3 1 6010.3 12290.62110 0.00146 12290.6196 222.9340 49699.56 11. 3 0 3 2 0 2 5 1 3 1 8002.6 12290.76020 0.00115 12290.7591 296.8323 88109.44 12. 3 0 3 2 0 2 5 1 3 1 10022.9 12290.93680 0.00090 12290.9359 371.7693 138212.40 13. 3 0 3 2 0 2 5 1 3 1 12006.0 12291.14030 0.00005 12291.1402 445.3264 198315.61 14. 3 0 3 2 0 2 5 1 5 1 0.0 12200.61600 0.00181 12200.6142 0.0000 0.00 15. 3 0 3 2 0 2 7 1 5 1 0.0 12259.34720 -0.00035 12259.3476 0.0000 0.00 16. 3 0 3 2 0 2 7 5 5 5 6010.3 12259.59670 0.00444 12259.5923 222.9340 49699.56 17. 3 0 3 2 0 2 7 5 5 5 10022.9 12260.02400 0.00024 12260.0238 371.7693 138212.40 18. 3 0 3 2 0 2 7 5 5 5 12006.0 12260.31240 -0.00112 12260.3135 445.3264 198315.61 19. 3 0 3 2 0 2 7 1 7 1 0.0 12387.57100 0.00465 12387.5664 0.0000 0.00 20. 3 0 3 2 0 2 7 3 7 3 6009.4 12387.36800 -0.00141 12387.3694 222.9006 49684.67 21. 3 0 3 2 0 2 7 7 7 7 6009.4 12388.01270 -0.00045 12388.0132 222.9006 49684.67 22. 3 0 3 2 0 2 7 7 7 7 8010.9 12388.35830 -0.00245 12388.3608 297.1402 88292.30 23. 3 0 3 2 0 2 7 7 7 7 10022.9 12388.81240 0.00165 12388.8107 371.7693 138212.40 24. 3 0 3 2 0 2 7 7 7 7 12006.0 12389.35310 -0.00025 12389.3533 445.3264 198315.61 25. 3 0 3 2 0 2 9 1 7 1 0.0 12259.44880 0.00018 12259.4486 0.0000 0.00 26. 3 0 3 2 0 2 9 1 7 1 6010.3 12259.20390 -0.00027 12259.2042 222.9340 49699.56 27. 3 0 3 2 0 2 9 1 7 1 8002.6 12259.01710 -0.00042 12259.0175 296.8323 88109.44 28. 3 0 3 2 0 2 9 1 7 1 10022.9 12258.78050 0.00332 12258.7772 371.7693 138212.40 29. 3 0 3 2 0 2 9 1 7 1 12006.0 12258.49450 0.00073 12258.4938 445.3264 198315.61 30. 3 0 3 2 0 2 9 3 7 3 12006.0 12259.06300 -0.00117 12259.0642 445.3264 198315.61 31. 3 0 3 2 0 2 9 5 7 5 6010.3 12259.62770 0.00032 12259.6274 222.9340 49699.56 32. 3 0 3 2 0 2 9 5 7 5 8002.6 12259.76770 -0.00074 12259.7684 296.8323 88109.44 33. 3 0 3 2 0 2 9 5 7 5 10022.9 12259.95920 0.00294 12259.9563 371.7693 138212.40 34. 3 0 3 2 0 2 9 5 7 5 12006.0 12260.18670 -0.00060 12260.1873 445.3264 198315.61 35. 3 0 3 2 0 2 9 7 7 7 6010.3 12260.04510 -0.00252 12260.0476 222.9340 49699.56 36. 3 0 3 2 0 2 9 7 7 7 8002.6 12260.50900 -0.00107 12260.5101 296.8323 88109.44 37. 3 0 3 2 0 2 9 7 7 7 10022.9 12261.11260 -0.00010 12261.1127 371.7693 138212.40 38. 3 0 3 2 0 2 9 7 7 7 12006.0 12261.83520 0.00052 12261.8347 445.3264 198315.61 Standard deviation = 0.001756 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.257358511 +- 0.000425156 -0.000001489 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 12291.28880 -0.00002 12291.2888 0.0000 0.00 2. 3 0 3 2 0 2 3 1 1 1 6010.3 12291.48550 0.00151 12291.4840 222.9340 49699.56 3. 3 0 3 2 0 2 3 1 1 1 8002.6 12291.63900 0.00087 12291.6381 296.8323 88109.44 4. 3 0 3 2 0 2 3 1 1 1 10022.9 12291.84370 0.00017 12291.8435 371.7693 138212.40 5. 3 0 3 2 0 2 3 1 1 1 12006.0 12292.09650 0.00006 12292.0964 445.3264 198315.61 6. 3 0 3 2 0 2 3 1 3 1 0.0 12161.94900 -0.00151 12161.9505 0.0000 0.00 7. 3 0 3 2 0 2 3 1 3 1 6010.3 12162.18510 0.00362 12162.1815 222.9340 49699.56 8. 3 0 3 2 0 2 3 3 3 3 6010.3 12161.72370 -0.00124 12161.7249 222.9340 49699.56 9. 3 0 3 2 0 2 5 1 3 1 0.0 12290.43600 0.00151 12290.4345 0.0000 0.00 10. 3 0 3 2 0 2 5 1 3 1 6010.3 12290.62110 0.00146 12290.6196 222.9340 49699.56 11. 3 0 3 2 0 2 5 1 3 1 8002.6 12290.76020 0.00115 12290.7591 296.8323 88109.44 12. 3 0 3 2 0 2 5 1 3 1 10022.9 12290.93680 0.00090 12290.9359 371.7693 138212.40 13. 3 0 3 2 0 2 5 1 3 1 12006.0 12291.14030 0.00005 12291.1402 445.3264 198315.61 14. 3 0 3 2 0 2 5 1 5 1 0.0 12200.61600 0.00181 12200.6142 0.0000 0.00 15. 3 0 3 2 0 2 7 1 5 1 0.0 12259.34720 -0.00035 12259.3476 0.0000 0.00 16. 3 0 3 2 0 2 7 5 5 5 6010.3 12259.59670 0.00444 12259.5923 222.9340 49699.56 17. 3 0 3 2 0 2 7 5 5 5 10022.9 12260.02400 0.00024 12260.0238 371.7693 138212.40 18. 3 0 3 2 0 2 7 5 5 5 12006.0 12260.31240 -0.00112 12260.3135 445.3264 198315.61 19. 3 0 3 2 0 2 7 1 7 1 0.0 12387.57100 0.00465 12387.5664 0.0000 0.00 20. 3 0 3 2 0 2 7 3 7 3 6009.4 12387.36800 -0.00141 12387.3694 222.9006 49684.67 21. 3 0 3 2 0 2 7 7 7 7 6009.4 12388.01270 -0.00045 12388.0131 222.9006 49684.67 22. 3 0 3 2 0 2 7 7 7 7 8010.9 12388.35830 -0.00245 12388.3608 297.1402 88292.30 23. 3 0 3 2 0 2 7 7 7 7 10022.9 12388.81240 0.00166 12388.8107 371.7693 138212.40 24. 3 0 3 2 0 2 7 7 7 7 12006.0 12389.35310 -0.00024 12389.3533 445.3264 198315.61 25. 3 0 3 2 0 2 9 1 7 1 0.0 12259.44880 0.00018 12259.4486 0.0000 0.00 26. 3 0 3 2 0 2 9 1 7 1 6010.3 12259.20390 -0.00027 12259.2042 222.9340 49699.56 27. 3 0 3 2 0 2 9 1 7 1 8002.6 12259.01710 -0.00042 12259.0175 296.8323 88109.44 28. 3 0 3 2 0 2 9 1 7 1 10022.9 12258.78050 0.00331 12258.7772 371.7693 138212.40 29. 3 0 3 2 0 2 9 1 7 1 12006.0 12258.49450 0.00073 12258.4938 445.3264 198315.61 30. 3 0 3 2 0 2 9 3 7 3 12006.0 12259.06300 -0.00117 12259.0642 445.3264 198315.61 31. 3 0 3 2 0 2 9 5 7 5 6010.3 12259.62770 0.00032 12259.6274 222.9340 49699.56 32. 3 0 3 2 0 2 9 5 7 5 8002.6 12259.76770 -0.00074 12259.7684 296.8323 88109.44 33. 3 0 3 2 0 2 9 5 7 5 10022.9 12259.95920 0.00294 12259.9563 371.7693 138212.40 34. 3 0 3 2 0 2 9 5 7 5 12006.0 12260.18670 -0.00060 12260.1873 445.3264 198315.61 35. 3 0 3 2 0 2 9 7 7 7 6010.3 12260.04510 -0.00252 12260.0476 222.9340 49699.56 36. 3 0 3 2 0 2 9 7 7 7 8002.6 12260.50900 -0.00107 12260.5101 296.8323 88109.44 37. 3 0 3 2 0 2 9 7 7 7 10022.9 12261.11260 -0.00010 12261.1127 371.7693 138212.40 38. 3 0 3 2 0 2 9 7 7 7 12006.0 12261.83520 0.00052 12261.8347 445.3264 198315.61 Standard deviation = 0.001756 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 2.257358511 +- 0.000425156 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4519. 1:Xab /MHz 0. B /MHz 2044.23969 1:XJ.a/kHz 0. C /MHz 0. 1:XK.a/kHz 0. DJ /kHz 0.2952 1:XJbc/kHz 0. DJK /kHz 0.8933 1:Ma /MHz 0. DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.01046 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 2.25735(42) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 511.9797 d /cm 26.96 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz -255.989850000000 1:X.cc /MHz -255.989850000000 ------------------------------------------------------------------------------