____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 26.VIII.2022 Zbigniew KISIEL ------------------------------------------------------------------------------ methyl cyanide, 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 28 Lines read in 28 Lines fitted ---> 3 field free and 25 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 2 2 2 2 0.0 18396.72280 -0.00243 18396.7252 0.0000 0.00 2. 1 0 1 0 0 0 2 0 2 0 3855.1 18397.74070 0.00508 18397.7356 142.9721 20441.02 3. 1 0 1 0 0 0 2 2 2 2 3855.1 18398.11100 -0.00123 18398.1122 142.9721 20441.02 4. 1 0 1 0 0 0 2 0 2 0 5465.2 18398.75410 -0.00158 18398.7557 202.6851 41081.23 5. 1 0 1 0 0 0 2 2 2 2 5465.2 18399.23890 -0.00631 18399.2452 202.6851 41081.23 6. 1 0 1 0 0 0 2 0 2 0 6677.1 18399.74830 -0.00748 18399.7558 247.6302 61320.70 7. 1 0 1 0 0 0 2 2 2 2 6677.1 18400.28450 -0.00647 18400.2910 247.6302 61320.70 8. 1 0 1 0 0 0 2 0 2 0 7686.2 18400.74200 0.00131 18400.7407 285.0541 81255.87 9. 1 0 1 0 0 0 2 2 2 2 7686.2 18401.29420 -0.00582 18401.3000 285.0541 81255.87 10. 1 0 1 0 0 0 2 0 2 0 8487.6 18401.61790 -0.00345 18401.6213 314.7753 99083.46 11. 1 0 1 0 0 0 2 2 2 2 8487.6 18402.18900 -0.00541 18402.1944 314.7753 99083.46 ! 12. 1 0 1 0 0 0 4 0 2 0 0.0 18397.99550 -0.00101 18397.9965 0.0000 0.00 13. 1 0 1 0 0 0 4 0 2 0 3855.1 18399.65030 -0.00020 18399.6505 142.9721 20441.02 14. 1 0 1 0 0 0 4 2 2 2 3855.1 18399.93240 0.00249 18399.9299 142.9721 20441.02 15. 1 0 1 0 0 0 4 0 2 0 5465.2 18400.94270 -0.00436 18400.9471 202.6851 41081.23 16. 1 0 1 0 0 0 4 2 2 2 5465.2 18402.14970 0.00051 18402.1492 202.6851 41081.23 17. 1 0 1 0 0 0 4 0 2 0 6677.1 18402.05450 -0.00791 18402.0624 247.6302 61320.70 18. 1 0 1 0 0 0 4 2 2 2 6677.1 18404.38920 -0.00091 18404.3901 247.6302 61320.70 19. 1 0 1 0 0 0 4 0 2 0 7686.2 18403.10580 -0.00026 18403.1061 285.0541 81255.87 20. 1 0 1 0 0 0 4 2 2 2 7686.2 18406.61250 -0.00535 18406.6179 285.0541 81255.87 21. 1 0 1 0 0 0 0 0 2 0 8487.6 18404.01710 -0.00183 18404.0189 314.7753 99083.46 22. 1 0 1 0 0 0 4 2 2 2 8487.6 18408.60600 -0.01167 18408.6177 314.7753 99083.46 ! 23. 1 0 1 0 0 0 0 0 2 0 0.0 18399.89170 -0.00069 18399.8924 0.0000 0.00 24. 1 0 1 0 0 0 0 0 2 0 3855.1 18401.55770 -0.00055 18401.5583 142.9721 20441.02 25. 1 0 1 0 0 0 0 0 2 0 5465.2 18403.61480 0.00141 18403.6134 202.6851 41081.23 26. 1 0 1 0 0 0 0 0 2 0 6677.1 18405.78340 -0.00078 18405.7842 247.6302 61320.70 27. 1 0 1 0 0 0 0 0 2 0 7686.2 18407.97260 -0.00419 18407.9768 285.0541 81255.87 28. 1 0 1 0 0 0 4 0 2 0 8487.6 18409.94610 -0.01155 18409.9576 314.7753 99083.46 Standard deviation = 0.004954 ITERATION NO = 1 CONSTANTS, deviations and changes: d = 26.973498052 +- 0.002488090 0.009498052 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 2 2 2 2 0.0 18396.72280 -0.00243 18396.7252 0.0000 0.00 2. 1 0 1 0 0 0 2 0 2 0 3855.1 18397.74070 0.00579 18397.7349 142.9218 20426.63 3. 1 0 1 0 0 0 2 2 2 2 3855.1 18398.11100 -0.00039 18398.1114 142.9218 20426.63 4. 1 0 1 0 0 0 2 0 2 0 5465.2 18398.75410 -0.00015 18398.7543 202.6137 41052.31 5. 1 0 1 0 0 0 2 2 2 2 5465.2 18399.23890 -0.00479 18399.2437 202.6137 41052.31 6. 1 0 1 0 0 0 2 0 2 0 6677.1 18399.74830 -0.00535 18399.7536 247.5430 61277.53 7. 1 0 1 0 0 0 2 2 2 2 6677.1 18400.28450 -0.00427 18400.2888 247.5430 61277.53 8. 1 0 1 0 0 0 2 0 2 0 7686.2 18400.74200 0.00413 18400.7379 284.9538 81198.65 9. 1 0 1 0 0 0 2 2 2 2 7686.2 18401.29420 -0.00294 18401.2971 284.9538 81198.65 10. 1 0 1 0 0 0 2 0 2 0 8487.6 18401.61790 0.00000 18401.6179 314.6644 99013.69 11. 1 0 1 0 0 0 2 2 2 2 8487.6 18402.18900 -0.00192 18402.1909 314.6644 99013.69 ! 12. 1 0 1 0 0 0 4 0 2 0 0.0 18397.99550 -0.00101 18397.9965 0.0000 0.00 13. 1 0 1 0 0 0 4 0 2 0 3855.1 18399.65030 0.00081 18399.6495 142.9218 20426.63 14. 1 0 1 0 0 0 4 2 2 2 3855.1 18399.93240 0.00398 18399.9284 142.9218 20426.63 15. 1 0 1 0 0 0 4 0 2 0 5465.2 18400.94270 -0.00269 18400.9454 202.6137 41052.31 16. 1 0 1 0 0 0 4 2 2 2 5465.2 18402.14970 0.00369 18402.1460 202.6137 41052.31 17. 1 0 1 0 0 0 4 0 2 0 6677.1 18402.05450 -0.00561 18402.0601 247.5430 61277.53 18. 1 0 1 0 0 0 4 2 2 2 6677.1 18404.38920 0.00390 18404.3853 247.5430 61277.53 19. 1 0 1 0 0 0 4 0 2 0 7686.2 18403.10580 0.00270 18403.1031 284.9538 81198.65 20. 1 0 1 0 0 0 4 2 2 2 7686.2 18406.61250 0.00106 18406.6114 284.9538 81198.65 21. 1 0 1 0 0 0 0 0 2 0 8487.6 18404.01710 0.00172 18404.0154 314.6644 99013.69 22. 1 0 1 0 0 0 4 2 2 2 8487.6 18408.60600 -0.00384 18408.6098 314.6644 99013.69 ! 23. 1 0 1 0 0 0 0 0 2 0 0.0 18399.89170 -0.00069 18399.8924 0.0000 0.00 24. 1 0 1 0 0 0 0 0 2 0 3855.1 18401.55770 0.00078 18401.5569 142.9218 20426.63 25. 1 0 1 0 0 0 0 0 2 0 5465.2 18403.61480 0.00444 18403.6104 202.6137 41052.31 26. 1 0 1 0 0 0 0 0 2 0 6677.1 18405.78340 0.00393 18405.7795 247.5430 61277.53 27. 1 0 1 0 0 0 0 0 2 0 7686.2 18407.97260 0.00214 18407.9705 284.9538 81198.65 28. 1 0 1 0 0 0 4 0 2 0 8487.6 18409.94610 -0.00377 18409.9499 314.6644 99013.69 Standard deviation = 0.003361 ITERATION NO = 2 CONSTANTS, deviations and changes: d = 26.973503266 +- 0.001689791 0.000005214 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 2 2 2 2 0.0 18396.72280 -0.00243 18396.7252 0.0000 0.00 2. 1 0 1 0 0 0 2 0 2 0 3855.1 18397.74070 0.00580 18397.7349 142.9217 20426.62 3. 1 0 1 0 0 0 2 2 2 2 3855.1 18398.11100 -0.00039 18398.1114 142.9217 20426.62 4. 1 0 1 0 0 0 2 0 2 0 5465.2 18398.75410 -0.00015 18398.7543 202.6137 41052.29 5. 1 0 1 0 0 0 2 2 2 2 5465.2 18399.23890 -0.00479 18399.2437 202.6137 41052.29 6. 1 0 1 0 0 0 2 0 2 0 6677.1 18399.74830 -0.00535 18399.7536 247.5429 61277.50 7. 1 0 1 0 0 0 2 2 2 2 6677.1 18400.28450 -0.00426 18400.2888 247.5429 61277.50 8. 1 0 1 0 0 0 2 0 2 0 7686.2 18400.74200 0.00413 18400.7379 284.9537 81198.62 9. 1 0 1 0 0 0 2 2 2 2 7686.2 18401.29420 -0.00294 18401.2971 284.9537 81198.62 10. 1 0 1 0 0 0 2 0 2 0 8487.6 18401.61790 0.00000 18401.6179 314.6644 99013.66 11. 1 0 1 0 0 0 2 2 2 2 8487.6 18402.18900 -0.00192 18402.1909 314.6644 99013.66 ! 12. 1 0 1 0 0 0 4 0 2 0 0.0 18397.99550 -0.00101 18397.9965 0.0000 0.00 13. 1 0 1 0 0 0 4 0 2 0 3855.1 18399.65030 0.00081 18399.6495 142.9217 20426.62 14. 1 0 1 0 0 0 4 2 2 2 3855.1 18399.93240 0.00398 18399.9284 142.9217 20426.62 15. 1 0 1 0 0 0 4 0 2 0 5465.2 18400.94270 -0.00269 18400.9454 202.6137 41052.29 16. 1 0 1 0 0 0 4 2 2 2 5465.2 18402.14970 0.00369 18402.1460 202.6137 41052.29 17. 1 0 1 0 0 0 4 0 2 0 6677.1 18402.05450 -0.00561 18402.0601 247.5429 61277.50 18. 1 0 1 0 0 0 4 2 2 2 6677.1 18404.38920 0.00390 18404.3853 247.5429 61277.50 19. 1 0 1 0 0 0 4 0 2 0 7686.2 18403.10580 0.00270 18403.1031 284.9537 81198.62 20. 1 0 1 0 0 0 4 2 2 2 7686.2 18406.61250 0.00106 18406.6114 284.9537 81198.62 21. 1 0 1 0 0 0 0 0 2 0 8487.6 18404.01710 0.00172 18404.0154 314.6644 99013.66 22. 1 0 1 0 0 0 4 2 2 2 8487.6 18408.60600 -0.00383 18408.6098 314.6644 99013.66 ! 23. 1 0 1 0 0 0 0 0 2 0 0.0 18399.89170 -0.00069 18399.8924 0.0000 0.00 24. 1 0 1 0 0 0 0 0 2 0 3855.1 18401.55770 0.00078 18401.5569 142.9217 20426.62 25. 1 0 1 0 0 0 0 0 2 0 5465.2 18403.61480 0.00445 18403.6104 202.6137 41052.29 26. 1 0 1 0 0 0 0 0 2 0 6677.1 18405.78340 0.00393 18405.7795 247.5429 61277.50 27. 1 0 1 0 0 0 0 0 2 0 7686.2 18407.97260 0.00214 18407.9705 284.9537 81198.62 28. 1 0 1 0 0 0 4 0 2 0 8487.6 18409.94610 -0.00377 18409.9499 314.6644 99013.66 Standard deviation = 0.003361 ITERATION NO = 3 CONSTANTS, deviations and changes: d = 26.973503266 +- 0.001689792 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 148900.1236 1:Xab /MHz 0. B /MHz 9198.899299 1:XJ.a/kHz 0. C /MHz 9198.899299 1:XK.a/kHz 0. DJ /kHz 3.804801256 1:XJbc/kHz 0. DJK /kHz 177.417 1:Ma /MHz -0.0007 DK /kHz 2830.04 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.0044 dK /kHz 0. 1:Xd /kHz 0. HJ / Hz -0.014 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 3.92197 hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -4.22534 d /cm 26.9735(16) 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz 2.112670000000 1:X.cc /MHz 2.112670000000 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 2. 1 0 1 0 0 0 2 0 2 0 3855.1 18397.74070 0.00580 18397.7349 142.9217 20426.62 17. 1 0 1 0 0 0 4 0 2 0 6677.1 18402.05450 -0.00561 18402.0601 247.5429 61277.50 6. 1 0 1 0 0 0 2 0 2 0 6677.1 18399.74830 -0.00535 18399.7536 247.5429 61277.50 5. 1 0 1 0 0 0 2 2 2 2 5465.2 18399.23890 -0.00479 18399.2437 202.6137 41052.29 25. 1 0 1 0 0 0 0 0 2 0 5465.2 18403.61480 0.00445 18403.6104 202.6137 41052.29 ------------------------------------------------------------------------------