____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ methyl cyanide, ground state, 4.I.2001r. ------------------------------------------------------------------------------ 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 27 Lines fitted ---> 3 field free and 24 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 18396.72400 -0.00123 18396.7252 0.0000 0.00 2. 1 0 1 0 0 0 2 0 2 0 3801.6 0.00000 -18397.70777-- 18397.7078 140.9880 19877.61 3. 1 0 1 0 0 0 2 2 2 2 3801.6 18398.07720 -0.00198 18398.0792 140.9880 19877.61 4. 1 0 1 0 0 0 2 0 2 0 5381.4 18398.69310 -0.00080 18398.6939 199.5772 39831.06 5. 1 0 1 0 0 0 2 2 2 2 5381.4 18399.17580 -0.00351 18399.1793 199.5772 39831.06 6. 1 0 1 0 0 0 2 0 2 0 6584.6 18399.67410 0.00168 18399.6724 244.1997 59633.48 7. 1 0 1 0 0 0 2 2 2 2 6584.6 18400.20350 -0.00137 18400.2049 244.1997 59633.48 8. 1 0 1 0 0 0 2 0 2 0 7599.7 18400.65510 0.00425 18400.6509 281.8462 79437.26 9. 1 0 1 0 0 0 2 2 2 2 7601.3 18401.20710 -0.00304 18401.2101 281.9055 79470.71 10. 1 0 1 0 0 0 2 0 2 0 8502.3 18401.63990 0.00158 18401.6383 315.3204 99426.97 11. 1 0 1 0 0 0 2 2 2 2 8501.8 18402.20980 -0.00121 18402.2110 315.3019 99415.28 12. 1 0 1 0 0 0 4 0 2 0 0.0 18397.99280 -0.00371 18397.9965 0.0000 0.00 13. 1 0 1 0 0 0 4 0 2 0 3799.8 18399.61060 0.00107 18399.6095 140.9212 19858.79 14. 1 0 1 0 0 0 4 2 2 2 3799.8 18399.87030 0.00080 18399.8695 140.9212 19858.79 15. 1 0 1 0 0 0 4 0 2 0 5381.4 18400.87260 -0.00216 18400.8748 199.5772 39831.06 16. 1 0 1 0 0 0 4 2 2 2 5381.4 18402.00870 -0.00336 18402.0121 199.5772 39831.06 17. 1 0 1 0 0 0 4 0 2 0 6584.6 18401.97220 -0.00008 18401.9723 244.1997 59633.48 18. 1 0 1 0 0 0 4 2 2 2 6585.5 18404.20120 -0.00285 18404.2041 244.2331 59649.78 19. 1 0 1 0 0 0 4 0 2 0 7601.3 18403.01540 0.00158 18403.0138 281.9055 79470.71 20. 1 0 1 0 0 0 4 2 2 2 7601.3 18406.41200 -0.00591 18406.4179 281.9055 79470.71 21. 1 0 1 0 0 0 0 0 2 0 8501.8 18404.03740 0.00159 18404.0358 315.3019 99415.28 22. 1 0 1 0 0 0 4 2 2 2 8500.9 18408.65690 0.00433 18408.6526 315.2685 99394.23 23. 1 0 1 0 0 0 0 0 2 0 0.0 18399.89190 -0.00049 18399.8924 0.0000 0.00 24. 1 0 1 0 0 0 0 0 2 0 3799.8 18401.50550 0.00084 18401.5047 140.9212 19858.79 25. 1 0 1 0 0 0 0 0 2 0 5381.4 18403.47980 -0.00289 18403.4827 199.5772 39831.06 26. 1 0 1 0 0 0 0 0 2 0 6585.5 18405.59900 -0.00316 18405.6022 244.2331 59649.78 27. 1 0 1 0 0 0 0 0 2 0 7601.3 18407.78100 0.00175 18407.7792 281.9055 79470.71 28. 1 0 1 0 0 0 4 0 2 0 8500.9 18409.99550 0.00322 18409.9923 315.2685 99394.23 Standard deviation = 0.002671 ITERATION NO = 1 CONSTANTS, deviations and changes: d = 26.964184496 +- 0.001359347 0.000184496 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 18396.72400 -0.00123 18396.7252 0.0000 0.00 2. 1 0 1 0 0 0 2 0 2 0 3801.6 0.00000 -18397.70776-- 18397.7078 140.9870 19877.34 3. 1 0 1 0 0 0 2 2 2 2 3801.6 18398.07720 -0.00197 18398.0792 140.9870 19877.34 4. 1 0 1 0 0 0 2 0 2 0 5381.4 18398.69310 -0.00077 18398.6939 199.5758 39830.52 5. 1 0 1 0 0 0 2 2 2 2 5381.4 18399.17580 -0.00348 18399.1793 199.5758 39830.52 6. 1 0 1 0 0 0 2 0 2 0 6584.6 18399.67410 0.00172 18399.6724 244.1980 59632.66 7. 1 0 1 0 0 0 2 2 2 2 6584.6 18400.20350 -0.00133 18400.2048 244.1980 59632.66 8. 1 0 1 0 0 0 2 0 2 0 7599.7 18400.65510 0.00430 18400.6508 281.8442 79436.17 9. 1 0 1 0 0 0 2 2 2 2 7601.3 18401.20710 -0.00298 18401.2101 281.9036 79469.63 10. 1 0 1 0 0 0 2 0 2 0 8502.3 18401.63990 0.00165 18401.6383 315.3183 99425.61 11. 1 0 1 0 0 0 2 2 2 2 8501.8 18402.20980 -0.00114 18402.2109 315.2997 99413.92 12. 1 0 1 0 0 0 4 0 2 0 0.0 18397.99280 -0.00371 18397.9965 0.0000 0.00 13. 1 0 1 0 0 0 4 0 2 0 3799.8 18399.61060 0.00109 18399.6095 140.9203 19858.52 14. 1 0 1 0 0 0 4 2 2 2 3799.8 18399.87030 0.00083 18399.8695 140.9203 19858.52 15. 1 0 1 0 0 0 4 0 2 0 5381.4 18400.87260 -0.00213 18400.8747 199.5758 39830.52 16. 1 0 1 0 0 0 4 2 2 2 5381.4 18402.00870 -0.00330 18402.0120 199.5758 39830.52 17. 1 0 1 0 0 0 4 0 2 0 6584.6 18401.97220 -0.00003 18401.9722 244.1980 59632.66 18. 1 0 1 0 0 0 4 2 2 2 6585.5 18404.20120 -0.00276 18404.2040 244.2314 59648.97 19. 1 0 1 0 0 0 4 0 2 0 7601.3 18403.01540 0.00164 18403.0138 281.9036 79469.63 20. 1 0 1 0 0 0 4 2 2 2 7601.3 18406.41200 -0.00579 18406.4178 281.9036 79469.63 21. 1 0 1 0 0 0 0 0 2 0 8501.8 18404.03740 0.00166 18404.0357 315.2997 99413.92 22. 1 0 1 0 0 0 4 2 2 2 8500.9 18408.65690 0.00448 18408.6524 315.2663 99392.87 23. 1 0 1 0 0 0 0 0 2 0 0.0 18399.89190 -0.00049 18399.8924 0.0000 0.00 24. 1 0 1 0 0 0 0 0 2 0 3799.8 18401.50550 0.00086 18401.5046 140.9203 19858.52 25. 1 0 1 0 0 0 0 0 2 0 5381.4 18403.47980 -0.00283 18403.4826 199.5758 39830.52 26. 1 0 1 0 0 0 0 0 2 0 6585.5 18405.59900 -0.00307 18405.6021 244.2314 59648.97 27. 1 0 1 0 0 0 0 0 2 0 7601.3 18407.78100 0.00187 18407.7791 281.9036 79469.63 28. 1 0 1 0 0 0 4 0 2 0 8500.9 18409.99550 0.00337 18409.9921 315.2663 99392.87 Standard deviation = 0.002670 ITERATION NO = 2 CONSTANTS, deviations and changes: d = 26.964184498 +- 0.001358893 0.000000002 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 18396.72400 -0.00123 18396.7252 0.0000 0.00 2. 1 0 1 0 0 0 2 0 2 0 3801.6 0.00000 -18397.70776-- 18397.7078 140.9870 19877.34 3. 1 0 1 0 0 0 2 2 2 2 3801.6 18398.07720 -0.00197 18398.0792 140.9870 19877.34 4. 1 0 1 0 0 0 2 0 2 0 5381.4 18398.69310 -0.00077 18398.6939 199.5758 39830.52 5. 1 0 1 0 0 0 2 2 2 2 5381.4 18399.17580 -0.00348 18399.1793 199.5758 39830.52 6. 1 0 1 0 0 0 2 0 2 0 6584.6 18399.67410 0.00172 18399.6724 244.1980 59632.66 7. 1 0 1 0 0 0 2 2 2 2 6584.6 18400.20350 -0.00133 18400.2048 244.1980 59632.66 8. 1 0 1 0 0 0 2 0 2 0 7599.7 18400.65510 0.00430 18400.6508 281.8442 79436.17 9. 1 0 1 0 0 0 2 2 2 2 7601.3 18401.20710 -0.00298 18401.2101 281.9036 79469.63 10. 1 0 1 0 0 0 2 0 2 0 8502.3 18401.63990 0.00165 18401.6383 315.3183 99425.61 11. 1 0 1 0 0 0 2 2 2 2 8501.8 18402.20980 -0.00114 18402.2109 315.2997 99413.92 12. 1 0 1 0 0 0 4 0 2 0 0.0 18397.99280 -0.00371 18397.9965 0.0000 0.00 13. 1 0 1 0 0 0 4 0 2 0 3799.8 18399.61060 0.00109 18399.6095 140.9203 19858.52 14. 1 0 1 0 0 0 4 2 2 2 3799.8 18399.87030 0.00083 18399.8695 140.9203 19858.52 15. 1 0 1 0 0 0 4 0 2 0 5381.4 18400.87260 -0.00213 18400.8747 199.5758 39830.52 16. 1 0 1 0 0 0 4 2 2 2 5381.4 18402.00870 -0.00330 18402.0120 199.5758 39830.52 17. 1 0 1 0 0 0 4 0 2 0 6584.6 18401.97220 -0.00003 18401.9722 244.1980 59632.66 18. 1 0 1 0 0 0 4 2 2 2 6585.5 18404.20120 -0.00276 18404.2040 244.2314 59648.97 19. 1 0 1 0 0 0 4 0 2 0 7601.3 18403.01540 0.00164 18403.0138 281.9036 79469.63 20. 1 0 1 0 0 0 4 2 2 2 7601.3 18406.41200 -0.00579 18406.4178 281.9036 79469.63 21. 1 0 1 0 0 0 0 0 2 0 8501.8 18404.03740 0.00166 18404.0357 315.2997 99413.92 22. 1 0 1 0 0 0 4 2 2 2 8500.9 18408.65690 0.00448 18408.6524 315.2663 99392.87 23. 1 0 1 0 0 0 0 0 2 0 0.0 18399.89190 -0.00049 18399.8924 0.0000 0.00 24. 1 0 1 0 0 0 0 0 2 0 3799.8 18401.50550 0.00086 18401.5046 140.9203 19858.52 25. 1 0 1 0 0 0 0 0 2 0 5381.4 18403.47980 -0.00283 18403.4826 199.5758 39830.52 26. 1 0 1 0 0 0 0 0 2 0 6585.5 18405.59900 -0.00307 18405.6021 244.2314 59648.97 27. 1 0 1 0 0 0 0 0 2 0 7601.3 18407.78100 0.00187 18407.7791 281.9036 79469.63 28. 1 0 1 0 0 0 4 0 2 0 8500.9 18409.99550 0.00337 18409.9921 315.2663 99392.87 Standard deviation = 0.002670 ITERATION NO = 3 CONSTANTS, deviations and changes: d = 26.964184498 +- 0.001358893 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 26.9641(13) 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz 2.112670000000 1:X.cc /MHz 2.112670000000 ------------------------------------------------------------------------------