____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ methyl iodide, ground state, 5.I.2001r. ------------------------------------------------------------------------------ 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 31 Lines fitted ---> 3 field free and 28 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 14694.93350 0.00372 14694.9298 0.0000 0.00 2. 1 0 1 0 0 0 5 3 5 3 6199.0 14695.68540 0.00306 14695.6823 229.8625 52836.75 3. 1 0 1 0 0 0 5 5 5 5 6199.0 14696.04560 -0.00090 14696.0465 229.8625 52836.75 4. 1 0 1 0 0 0 5 3 5 3 8771.6 14696.43830 0.00225 14696.4361 325.2559 105791.43 5. 1 0 1 0 0 0 5 5 5 5 8770.3 14697.16370 -0.00070 14697.1644 325.2077 105760.08 6. 1 0 1 0 0 0 5 3 5 3 10745.4 14697.18950 0.00008 14697.1894 398.4456 158758.88 7. 1 0 1 0 0 0 5 5 5 5 10745.4 14698.28200 -0.00123 14698.2832 398.4456 158758.88 8. 1 0 1 0 0 0 5 3 5 3 12404.5 14697.93960 -0.00043 14697.9400 459.9660 211568.68 9. 1 0 1 0 0 0 5 5 5 5 12405.5 14699.39210 -0.00603 14699.3981 460.0030 211602.80 10. 1 0 1 0 0 0 7 1 5 1 0.0 15100.75000 0.00359 15100.7464 0.0000 0.00 11. 1 0 1 0 0 0 7 1 5 1 6199.0 15101.70180 0.00234 15101.6995 229.8625 52836.75 12. 1 0 1 0 0 0 7 3 5 3 6199.0 15101.64430 0.00222 15101.6421 229.8625 52836.75 13. 1 0 1 0 0 0 7 5 5 5 6199.0 15101.52920 0.00225 15101.5270 229.8625 52836.75 14. 1 0 1 0 0 0 7 1 5 1 8770.3 15102.65460 0.00187 15102.6527 325.2077 105760.08 15. 1 0 1 0 0 0 7 3 5 3 8770.3 15102.54030 0.00156 15102.5387 325.2077 105760.08 16. 1 0 1 0 0 0 7 5 5 5 8769.8 15102.31180 0.00275 15102.3090 325.1892 105748.02 17. 1 0 1 0 0 0 7 1 5 1 10745.4 15103.60680 0.00079 15103.6060 398.4456 158758.88 18. 1 0 1 0 0 0 7 3 5 3 10745.4 15103.43860 0.00242 15103.4362 398.4456 158758.88 19. 1 0 1 0 0 0 7 5 5 5 10745.4 15103.09230 -0.00078 15103.0931 398.4456 158758.88 20. 1 0 1 0 0 0 7 1 5 1 12402.7 15104.55130 -0.00215 15104.5535 459.8992 211507.29 21. 1 0 1 0 0 0 7 3 5 3 12403.7 15104.32740 -0.00207 15104.3295 459.9363 211541.40 22. 1 0 1 0 0 0 7 5 5 5 12403.7 15103.87260 -0.00158 15103.8742 459.9363 211541.40 23. 1 0 1 0 0 0 3 1 5 1 0.0 15275.89490 0.00170 15275.8932 0.0000 0.00 24. 1 0 1 0 0 0 3 1 5 1 6199.0 15276.71920 0.00187 15276.7173 229.8625 52836.75 25. 1 0 1 0 0 0 3 3 5 3 6199.0 15276.63600 0.00294 15276.6331 229.8625 52836.75 26. 1 0 1 0 0 0 3 1 5 1 8769.8 15277.54740 0.00355 15277.5438 325.1892 105748.02 27. 1 0 1 0 0 0 3 3 5 3 8769.8 15277.37760 0.00288 15277.3747 325.1892 105748.02 28. 1 0 1 0 0 0 3 1 5 1 10745.4 15278.37420 0.00104 15278.3732 398.4456 158758.88 29. 1 0 1 0 0 0 3 3 5 3 10745.4 15278.11950 0.00094 15278.1186 398.4456 158758.88 30. 1 0 1 0 0 0 3 1 5 1 12401.4 15279.20010 0.00121 15279.1989 459.8510 211462.95 31. 1 0 1 0 0 0 3 3 5 3 12401.4 15278.86000 0.00114 15278.8589 459.8510 211462.95 Standard deviation = 0.002371 ITERATION NO = 1 CONSTANTS, deviations and changes: d = 26.968305843 +- 0.002519603 0.000005843 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 14694.93350 0.00372 14694.9298 0.0000 0.00 2. 1 0 1 0 0 0 5 3 5 3 6199.0 14695.68540 0.00306 14695.6823 229.8624 52836.73 3. 1 0 1 0 0 0 5 5 5 5 6199.0 14696.04560 -0.00090 14696.0465 229.8624 52836.73 4. 1 0 1 0 0 0 5 3 5 3 8771.6 14696.43830 0.00225 14696.4361 325.2559 105791.39 5. 1 0 1 0 0 0 5 5 5 5 8770.3 14697.16370 -0.00070 14697.1644 325.2077 105760.03 6. 1 0 1 0 0 0 5 3 5 3 10745.4 14697.18950 0.00008 14697.1894 398.4455 158758.81 7. 1 0 1 0 0 0 5 5 5 5 10745.4 14698.28200 -0.00123 14698.2832 398.4455 158758.81 8. 1 0 1 0 0 0 5 3 5 3 12404.5 14697.93960 -0.00043 14697.9400 459.9659 211568.59 9. 1 0 1 0 0 0 5 5 5 5 12405.5 14699.39210 -0.00603 14699.3981 460.0029 211602.71 10. 1 0 1 0 0 0 7 1 5 1 0.0 15100.75000 0.00359 15100.7464 0.0000 0.00 11. 1 0 1 0 0 0 7 1 5 1 6199.0 15101.70180 0.00234 15101.6995 229.8624 52836.73 12. 1 0 1 0 0 0 7 3 5 3 6199.0 15101.64430 0.00222 15101.6421 229.8624 52836.73 13. 1 0 1 0 0 0 7 5 5 5 6199.0 15101.52920 0.00225 15101.5270 229.8624 52836.73 14. 1 0 1 0 0 0 7 1 5 1 8770.3 15102.65460 0.00187 15102.6527 325.2077 105760.03 15. 1 0 1 0 0 0 7 3 5 3 8770.3 15102.54030 0.00156 15102.5387 325.2077 105760.03 16. 1 0 1 0 0 0 7 5 5 5 8769.8 15102.31180 0.00275 15102.3090 325.1891 105747.97 17. 1 0 1 0 0 0 7 1 5 1 10745.4 15103.60680 0.00079 15103.6060 398.4455 158758.81 18. 1 0 1 0 0 0 7 3 5 3 10745.4 15103.43860 0.00242 15103.4362 398.4455 158758.81 19. 1 0 1 0 0 0 7 5 5 5 10745.4 15103.09230 -0.00078 15103.0931 398.4455 158758.81 20. 1 0 1 0 0 0 7 1 5 1 12402.7 15104.55130 -0.00215 15104.5534 459.8991 211507.20 21. 1 0 1 0 0 0 7 3 5 3 12403.7 15104.32740 -0.00207 15104.3295 459.9362 211541.30 22. 1 0 1 0 0 0 7 5 5 5 12403.7 15103.87260 -0.00158 15103.8742 459.9362 211541.30 23. 1 0 1 0 0 0 3 1 5 1 0.0 15275.89490 0.00170 15275.8932 0.0000 0.00 24. 1 0 1 0 0 0 3 1 5 1 6199.0 15276.71920 0.00187 15276.7173 229.8624 52836.73 25. 1 0 1 0 0 0 3 3 5 3 6199.0 15276.63600 0.00294 15276.6331 229.8624 52836.73 26. 1 0 1 0 0 0 3 1 5 1 8769.8 15277.54740 0.00355 15277.5438 325.1891 105747.97 27. 1 0 1 0 0 0 3 3 5 3 8769.8 15277.37760 0.00288 15277.3747 325.1891 105747.97 28. 1 0 1 0 0 0 3 1 5 1 10745.4 15278.37420 0.00104 15278.3732 398.4455 158758.81 29. 1 0 1 0 0 0 3 3 5 3 10745.4 15278.11950 0.00094 15278.1186 398.4455 158758.81 30. 1 0 1 0 0 0 3 1 5 1 12401.4 15279.20010 0.00121 15279.1989 459.8509 211462.86 31. 1 0 1 0 0 0 3 3 5 3 12401.4 15278.86000 0.00115 15278.8589 459.8509 211462.86 Standard deviation = 0.002371 ITERATION NO = 2 CONSTANTS, deviations and changes: d = 26.968305843 +- 0.002519605 0.000000000 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 14694.93350 0.00372 14694.9298 0.0000 0.00 2. 1 0 1 0 0 0 5 3 5 3 6199.0 14695.68540 0.00306 14695.6823 229.8624 52836.73 3. 1 0 1 0 0 0 5 5 5 5 6199.0 14696.04560 -0.00090 14696.0465 229.8624 52836.73 4. 1 0 1 0 0 0 5 3 5 3 8771.6 14696.43830 0.00225 14696.4361 325.2559 105791.39 5. 1 0 1 0 0 0 5 5 5 5 8770.3 14697.16370 -0.00070 14697.1644 325.2077 105760.03 6. 1 0 1 0 0 0 5 3 5 3 10745.4 14697.18950 0.00008 14697.1894 398.4455 158758.81 7. 1 0 1 0 0 0 5 5 5 5 10745.4 14698.28200 -0.00123 14698.2832 398.4455 158758.81 8. 1 0 1 0 0 0 5 3 5 3 12404.5 14697.93960 -0.00043 14697.9400 459.9659 211568.59 9. 1 0 1 0 0 0 5 5 5 5 12405.5 14699.39210 -0.00603 14699.3981 460.0029 211602.71 10. 1 0 1 0 0 0 7 1 5 1 0.0 15100.75000 0.00359 15100.7464 0.0000 0.00 11. 1 0 1 0 0 0 7 1 5 1 6199.0 15101.70180 0.00234 15101.6995 229.8624 52836.73 12. 1 0 1 0 0 0 7 3 5 3 6199.0 15101.64430 0.00222 15101.6421 229.8624 52836.73 13. 1 0 1 0 0 0 7 5 5 5 6199.0 15101.52920 0.00225 15101.5270 229.8624 52836.73 14. 1 0 1 0 0 0 7 1 5 1 8770.3 15102.65460 0.00187 15102.6527 325.2077 105760.03 15. 1 0 1 0 0 0 7 3 5 3 8770.3 15102.54030 0.00156 15102.5387 325.2077 105760.03 16. 1 0 1 0 0 0 7 5 5 5 8769.8 15102.31180 0.00275 15102.3090 325.1891 105747.97 17. 1 0 1 0 0 0 7 1 5 1 10745.4 15103.60680 0.00079 15103.6060 398.4455 158758.81 18. 1 0 1 0 0 0 7 3 5 3 10745.4 15103.43860 0.00242 15103.4362 398.4455 158758.81 19. 1 0 1 0 0 0 7 5 5 5 10745.4 15103.09230 -0.00078 15103.0931 398.4455 158758.81 20. 1 0 1 0 0 0 7 1 5 1 12402.7 15104.55130 -0.00215 15104.5534 459.8991 211507.20 21. 1 0 1 0 0 0 7 3 5 3 12403.7 15104.32740 -0.00207 15104.3295 459.9362 211541.30 22. 1 0 1 0 0 0 7 5 5 5 12403.7 15103.87260 -0.00158 15103.8742 459.9362 211541.30 23. 1 0 1 0 0 0 3 1 5 1 0.0 15275.89490 0.00170 15275.8932 0.0000 0.00 24. 1 0 1 0 0 0 3 1 5 1 6199.0 15276.71920 0.00187 15276.7173 229.8624 52836.73 25. 1 0 1 0 0 0 3 3 5 3 6199.0 15276.63600 0.00294 15276.6331 229.8624 52836.73 26. 1 0 1 0 0 0 3 1 5 1 8769.8 15277.54740 0.00355 15277.5438 325.1891 105747.97 27. 1 0 1 0 0 0 3 3 5 3 8769.8 15277.37760 0.00288 15277.3747 325.1891 105747.97 28. 1 0 1 0 0 0 3 1 5 1 10745.4 15278.37420 0.00104 15278.3732 398.4455 158758.81 29. 1 0 1 0 0 0 3 3 5 3 10745.4 15278.11950 0.00094 15278.1186 398.4455 158758.81 30. 1 0 1 0 0 0 3 1 5 1 12401.4 15279.20010 0.00121 15279.1989 459.8509 211462.86 31. 1 0 1 0 0 0 3 3 5 3 12401.4 15278.86000 0.00115 15278.8589 459.8509 211462.86 Standard deviation = 0.002371 ITERATION NO = 3 CONSTANTS, deviations and changes: d = 26.968305843 +- 0.002519605 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 26.9683(25) 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz 967.069750000000 1:X.cc /MHz 967.069750000000 ------------------------------------------------------------------------------