____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 26.VIII.2022 Zbigniew KISIEL ------------------------------------------------------------------------------ methyl iodide, ground state, 20.X.2022, Ne carrier ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 31 Lines read in 30 Lines fitted ---> 3 field free and 27 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. 1 0 1 0 0 0 5 1 5 1 0.0 14694.92870 -0.00108 14694.9298 0.0000 0.00 2. 1 0 1 0 0 0 5 3 5 3 6269.7 14695.70170 0.00220 14695.6995 232.4694 54042.03 3. 1 0 1 0 0 0 5 5 5 5 6269.7 14696.07190 -0.00007 14696.0720 232.4694 54042.03 4. 1 0 1 0 0 0 5 3 5 3 8695.4 14696.41330 0.00347 14696.4098 322.4101 103948.26 5. 1 0 1 0 0 0 5 5 5 5 8695.4 14697.12490 -0.00124 14697.1261 322.4101 103948.26 6. 1 0 1 0 0 0 5 3 5 3 10920.8 14697.26250 -0.00092 14697.2634 404.9240 163963.44 7. 1 0 1 0 0 0 5 5 5 5 10920.8 14698.39000 -0.00306 14698.3931 404.9240 163963.44 8. 1 0 1 0 0 0 5 3 5 3 12324.2 0.00000 -14697.90086-- 14697.9009 456.9596 208812.06 9. 1 0 1 0 0 0 5 5 5 5 12324.2 14699.33230 -0.00697 14699.3393 456.9596 208812.06 10. 1 0 1 0 0 0 7 1 5 1 0.0 15100.74080 -0.00561 15100.7464 0.0000 0.00 11. 1 0 1 0 0 0 7 1 5 1 6269.7 15101.72590 0.00472 15101.7212 232.4694 54042.03 12. 1 0 1 0 0 0 7 3 5 3 6269.7 15101.66660 0.00409 15101.6625 232.4694 54042.03 13. 1 0 1 0 0 0 7 5 5 5 6269.7 15101.54880 0.00404 15101.5448 232.4694 54042.03 14. 1 0 1 0 0 0 7 1 5 1 8695.4 15102.62450 0.00438 15102.6201 322.4101 103948.26 15. 1 0 1 0 0 0 7 3 5 3 8695.4 15102.51060 0.00255 15102.5081 322.4101 103948.26 16. 1 0 1 0 0 0 7 5 5 5 8695.4 15102.28560 0.00316 15102.2824 322.4101 103948.26 17. 1 0 1 0 0 0 7 1 5 1 10920.8 15103.69970 0.00015 15103.6996 404.9240 163963.44 18. 1 0 1 0 0 0 7 3 5 3 10920.8 15103.52500 0.00071 15103.5243 404.9240 163963.44 19. 1 0 1 0 0 0 7 5 5 5 10920.8 15103.17040 0.00032 15103.1701 404.9240 163963.44 20. 1 0 1 0 0 0 7 1 5 1 12324.2 15104.50190 -0.00317 15104.5051 456.9596 208812.06 21. 1 0 1 0 0 0 7 3 5 3 12324.2 15104.28100 -0.00229 15104.2833 456.9596 208812.06 22. 1 0 1 0 0 0 7 5 5 5 12324.2 15103.83220 -0.00158 15103.8338 456.9596 208812.06 23. 1 0 1 0 0 0 3 1 5 1 0.0 15275.89340 0.00020 15275.8932 0.0000 0.00 24. 1 0 1 0 0 0 3 1 5 1 6269.7 15276.73940 0.00326 15276.7361 232.4694 54042.03 25. 1 0 1 0 0 0 3 3 5 3 6269.7 15276.65350 0.00356 15276.6499 232.4694 54042.03 26. 1 0 1 0 0 0 3 1 5 1 8695.4 15277.51940 0.00369 15277.5157 322.4101 103948.26 27. 1 0 1 0 0 0 3 3 5 3 8695.4 15277.35310 0.00362 15277.3495 322.4101 103948.26 28. 1 0 1 0 0 0 3 1 5 1 10920.8 15278.45450 -0.00014 15278.4546 404.9240 163963.44 29. 1 0 1 0 0 0 3 3 5 3 10920.8 15278.19200 0.00037 15278.1916 404.9240 163963.44 30. 1 0 1 0 0 0 3 1 5 1 12324.2 15279.15630 -0.00103 15279.1573 456.9596 208812.06 31. 1 0 1 0 0 0 3 3 5 3 12324.2 15278.82040 -0.00120 15278.8216 456.9596 208812.06 Standard deviation = 0.003062 ITERATION NO = 1 CONSTANTS, deviations and changes: d = 26.971915388 +- 0.003341456 0.001915388 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. 1 0 1 0 0 0 5 1 5 1 0.0 14694.92870 -0.00108 14694.9298 0.0000 0.00 2. 1 0 1 0 0 0 5 3 5 3 6269.7 14695.70170 0.00231 14695.6994 232.4529 54034.35 3. 1 0 1 0 0 0 5 5 5 5 6269.7 14696.07190 0.00009 14696.0718 232.4529 54034.35 4. 1 0 1 0 0 0 5 3 5 3 8695.4 14696.41330 0.00368 14696.4096 322.3872 103933.50 5. 1 0 1 0 0 0 5 5 5 5 8695.4 14697.12490 -0.00092 14697.1258 322.3872 103933.50 6. 1 0 1 0 0 0 5 3 5 3 10920.8 14697.26250 -0.00059 14697.2631 404.8952 163940.15 7. 1 0 1 0 0 0 5 5 5 5 10920.8 14698.39000 -0.00257 14698.3926 404.8952 163940.15 8. 1 0 1 0 0 0 5 3 5 3 12324.2 0.00000 -14697.90044-- 14697.9004 456.9271 208782.41 9. 1 0 1 0 0 0 5 5 5 5 12324.2 14699.33230 -0.00635 14699.3386 456.9271 208782.41 10. 1 0 1 0 0 0 7 1 5 1 0.0 15100.74080 -0.00561 15100.7464 0.0000 0.00 11. 1 0 1 0 0 0 7 1 5 1 6269.7 15101.72590 0.00485 15101.7210 232.4529 54034.35 12. 1 0 1 0 0 0 7 3 5 3 6269.7 15101.66660 0.00422 15101.6624 232.4529 54034.35 13. 1 0 1 0 0 0 7 5 5 5 6269.7 15101.54880 0.00415 15101.5446 232.4529 54034.35 14. 1 0 1 0 0 0 7 1 5 1 8695.4 15102.62450 0.00465 15102.6199 322.3872 103933.50 15. 1 0 1 0 0 0 7 3 5 3 8695.4 15102.51060 0.00280 15102.5078 322.3872 103933.50 16. 1 0 1 0 0 0 7 5 5 5 8695.4 15102.28560 0.00338 15102.2822 322.3872 103933.50 17. 1 0 1 0 0 0 7 1 5 1 10920.8 15103.69970 0.00056 15103.6991 404.8952 163940.15 18. 1 0 1 0 0 0 7 3 5 3 10920.8 15103.52500 0.00111 15103.5239 404.8952 163940.15 19. 1 0 1 0 0 0 7 5 5 5 10920.8 15103.17040 0.00067 15103.1697 404.8952 163940.15 20. 1 0 1 0 0 0 7 1 5 1 12324.2 15104.50190 -0.00264 15104.5045 456.9271 208782.41 21. 1 0 1 0 0 0 7 3 5 3 12324.2 15104.28100 -0.00179 15104.2828 456.9271 208782.41 22. 1 0 1 0 0 0 7 5 5 5 12324.2 15103.83220 -0.00114 15103.8333 456.9271 208782.41 23. 1 0 1 0 0 0 3 1 5 1 0.0 15275.89340 0.00020 15275.8932 0.0000 0.00 24. 1 0 1 0 0 0 3 1 5 1 6269.7 15276.73940 0.00338 15276.7360 232.4529 54034.35 25. 1 0 1 0 0 0 3 3 5 3 6269.7 15276.65350 0.00366 15276.6498 232.4529 54034.35 26. 1 0 1 0 0 0 3 1 5 1 8695.4 15277.51940 0.00392 15277.5155 322.3872 103933.50 27. 1 0 1 0 0 0 3 3 5 3 8695.4 15277.35310 0.00382 15277.3493 322.3872 103933.50 28. 1 0 1 0 0 0 3 1 5 1 10920.8 15278.45450 0.00022 15278.4543 404.8952 163940.15 29. 1 0 1 0 0 0 3 3 5 3 10920.8 15278.19200 0.00070 15278.1913 404.8952 163940.15 30. 1 0 1 0 0 0 3 1 5 1 12324.2 15279.15630 -0.00057 15279.1569 456.9271 208782.41 31. 1 0 1 0 0 0 3 3 5 3 12324.2 15278.82040 -0.00079 15278.8212 456.9271 208782.41 Standard deviation = 0.003045 ITERATION NO = 2 CONSTANTS, deviations and changes: d = 26.971915593 +- 0.003323180 0.000000205 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. 1 0 1 0 0 0 5 1 5 1 0.0 14694.92870 -0.00108 14694.9298 0.0000 0.00 2. 1 0 1 0 0 0 5 3 5 3 6269.7 14695.70170 0.00231 14695.6994 232.4529 54034.35 3. 1 0 1 0 0 0 5 5 5 5 6269.7 14696.07190 0.00009 14696.0718 232.4529 54034.35 4. 1 0 1 0 0 0 5 3 5 3 8695.4 14696.41330 0.00368 14696.4096 322.3872 103933.50 5. 1 0 1 0 0 0 5 5 5 5 8695.4 14697.12490 -0.00092 14697.1258 322.3872 103933.50 6. 1 0 1 0 0 0 5 3 5 3 10920.8 14697.26250 -0.00059 14697.2631 404.8952 163940.15 7. 1 0 1 0 0 0 5 5 5 5 10920.8 14698.39000 -0.00257 14698.3926 404.8952 163940.15 8. 1 0 1 0 0 0 5 3 5 3 12324.2 0.00000 -14697.90044-- 14697.9004 456.9271 208782.40 9. 1 0 1 0 0 0 5 5 5 5 12324.2 14699.33230 -0.00635 14699.3386 456.9271 208782.40 10. 1 0 1 0 0 0 7 1 5 1 0.0 15100.74080 -0.00561 15100.7464 0.0000 0.00 11. 1 0 1 0 0 0 7 1 5 1 6269.7 15101.72590 0.00485 15101.7210 232.4529 54034.35 12. 1 0 1 0 0 0 7 3 5 3 6269.7 15101.66660 0.00422 15101.6624 232.4529 54034.35 13. 1 0 1 0 0 0 7 5 5 5 6269.7 15101.54880 0.00415 15101.5446 232.4529 54034.35 14. 1 0 1 0 0 0 7 1 5 1 8695.4 15102.62450 0.00465 15102.6199 322.3872 103933.50 15. 1 0 1 0 0 0 7 3 5 3 8695.4 15102.51060 0.00280 15102.5078 322.3872 103933.50 16. 1 0 1 0 0 0 7 5 5 5 8695.4 15102.28560 0.00338 15102.2822 322.3872 103933.50 17. 1 0 1 0 0 0 7 1 5 1 10920.8 15103.69970 0.00056 15103.6991 404.8952 163940.15 18. 1 0 1 0 0 0 7 3 5 3 10920.8 15103.52500 0.00111 15103.5239 404.8952 163940.15 19. 1 0 1 0 0 0 7 5 5 5 10920.8 15103.17040 0.00067 15103.1697 404.8952 163940.15 20. 1 0 1 0 0 0 7 1 5 1 12324.2 15104.50190 -0.00264 15104.5045 456.9271 208782.40 21. 1 0 1 0 0 0 7 3 5 3 12324.2 15104.28100 -0.00179 15104.2828 456.9271 208782.40 22. 1 0 1 0 0 0 7 5 5 5 12324.2 15103.83220 -0.00114 15103.8333 456.9271 208782.40 23. 1 0 1 0 0 0 3 1 5 1 0.0 15275.89340 0.00020 15275.8932 0.0000 0.00 24. 1 0 1 0 0 0 3 1 5 1 6269.7 15276.73940 0.00338 15276.7360 232.4529 54034.35 25. 1 0 1 0 0 0 3 3 5 3 6269.7 15276.65350 0.00366 15276.6498 232.4529 54034.35 26. 1 0 1 0 0 0 3 1 5 1 8695.4 15277.51940 0.00392 15277.5155 322.3872 103933.50 27. 1 0 1 0 0 0 3 3 5 3 8695.4 15277.35310 0.00382 15277.3493 322.3872 103933.50 28. 1 0 1 0 0 0 3 1 5 1 10920.8 15278.45450 0.00022 15278.4543 404.8952 163940.15 29. 1 0 1 0 0 0 3 3 5 3 10920.8 15278.19200 0.00070 15278.1913 404.8952 163940.15 30. 1 0 1 0 0 0 3 1 5 1 12324.2 15279.15630 -0.00057 15279.1569 456.9271 208782.40 31. 1 0 1 0 0 0 3 3 5 3 12324.2 15278.82040 -0.00079 15278.8212 456.9271 208782.40 Standard deviation = 0.003045 ITERATION NO = 3 CONSTANTS, deviations and changes: d = 26.971915593 +- 0.003323180 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 155094.63 1:Xab /MHz 0. B /MHz 7501.275744 1:XJ.a/kHz 0. C /MHz 7501.275744 1:XK.a/kHz 0. DJ /kHz 6.307543 1:XJbc/kHz 0. DJK /kHz 98.7688 1:Ma /MHz -0.017383 DK /kHz 2689.14 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.052223 dK /kHz 0. 1:Xd /kHz 0. HJ / Hz -0.003452 1:Xbc /MHz 0. HJK / Hz 0.05847 1:Xac /MHz 0. HKJ / Hz 4.617 HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 1.6406 hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -1934.1395 d /cm 26.9719(33) 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz 967.069750000000 1:X.cc /MHz 967.069750000000 WORST FITTED LINES: J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 9. 1 0 1 0 0 0 5 5 5 5 12324.2 14699.33230 -0.00635 14699.3386 456.9271 208782.40 10. 1 0 1 0 0 0 7 1 5 1 0.0 15100.74080 -0.00561 15100.7464 0.0000 0.00 11. 1 0 1 0 0 0 7 1 5 1 6269.7 15101.72590 0.00485 15101.7210 232.4529 54034.35 14. 1 0 1 0 0 0 7 1 5 1 8695.4 15102.62450 0.00465 15102.6199 322.3872 103933.50 12. 1 0 1 0 0 0 7 3 5 3 6269.7 15101.66660 0.00422 15101.6624 232.4529 54034.35 ------------------------------------------------------------------------------