____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ (H2O)2...H35Cl, state S ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 41 Lines read in 39 Lines fitted ---> 4 field free and 35 at non-zero field 2 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 1 3 2 1 2 5 1 3 1 0.0 14535.88780 -0.00119 14535.8890 0.0000 0.00 2. 3 1 3 2 1 2 5 1 3 1 3118.2 14536.27780 -0.00321 14536.2810 115.8947 13431.58 3. 3 1 3 2 1 2 5 3 3 3 3118.2 14536.17730 0.00228 14536.1750 115.8947 13431.58 4. 3 1 3 2 1 2 5 1 3 1 4225.2 14536.63100 0.00119 14536.6298 157.0005 24649.16 5. 3 1 3 2 1 2 5 3 3 3 4225.2 14536.37930 0.00240 14536.3769 157.0005 24649.16 6. 3 1 3 2 1 2 5 1 3 1 5034.7 14536.97130 0.00964 14536.9617 187.0467 34986.45 7. 3 1 3 2 1 2 5 3 3 3 5034.7 14536.53460 0.00235 14536.5322 187.0467 34986.45 8. 3 1 3 2 1 2 5 1 3 1 7005.9 14538.02880 0.00559 14538.0232 260.1667 67686.71 9. 3 1 3 2 1 2 5 3 3 3 7005.9 14536.86300 0.00274 14536.8603 260.1667 67686.71 10. 3 1 3 2 1 2 5 3 3 3 8998.9 14537.07120 0.00206 14537.0691 334.0307 111576.53 11. 3 1 3 2 1 2 7 1 5 1 0.0 14537.00980 0.00250 14537.0073 0.0000 0.00 12. 3 1 3 2 1 2 7 1 5 1 3118.2 14537.27920 0.00217 14537.2770 115.8947 13431.58 13. 3 1 3 2 1 2 7 3 5 3 3118.2 14537.34510 -0.00905 14537.3541 115.8947 13431.58 14. 3 1 3 2 1 2 7 1 5 1 4225.2 14537.52240 0.00329 14537.5191 157.0005 24649.16 15. 3 1 3 2 1 2 7 3 5 3 4225.2 14537.68660 -0.00689 14537.6935 157.0005 24649.16 16. 3 1 3 2 1 2 7 1 5 1 5034.7 14537.75570 -0.00233 14537.7580 187.0467 34986.45 17. 3 1 3 2 1 2 7 3 5 3 5034.7 14538.07250 0.02867-- 14538.0438 187.0467 34986.45 18. 3 1 3 2 1 2 7 1 5 1 7005.9 14538.63680 -0.00129 14538.6381 260.1667 67686.71 19. 3 1 3 2 1 2 7 3 5 3 7005.9 14539.34800 0.00295 14539.3450 260.1667 67686.71 20. 3 1 3 2 1 2 9 1 7 1 0.0 14538.13860 -0.00577 14538.1444 0.0000 0.00 21. 3 1 3 2 1 2 9 1 7 1 3118.2 14538.25480 0.00052 14538.2543 115.8947 13431.58 22. 3 1 3 2 1 2 9 3 7 3 3118.2 14538.33830 -0.00152 14538.3398 115.8947 13431.58 23. 3 1 3 2 1 2 9 1 7 1 4225.2 14538.33670 0.00023 14538.3365 157.0005 24649.16 24. 3 1 3 2 1 2 9 3 7 3 4225.2 14538.48380 -0.00522 14538.4890 157.0005 24649.16 25. 3 1 3 2 1 2 9 1 7 1 5034.7 14538.41380 0.00537 14538.4084 187.0467 34986.45 26. 3 1 3 2 1 2 9 3 7 3 5034.7 14538.61900 0.00042 14538.6186 187.0467 34986.45 27. 3 1 3 2 1 2 9 3 7 3 7005.9 14538.99210 -0.00236 14538.9945 260.1667 67686.71 28. 3 1 3 2 1 2 9 1 7 1 8998.9 14539.00080 0.00706 14538.9937 334.0307 111576.53 29. 3 1 3 2 1 2 9 3 7 3 8998.9 14539.44580 0.00287 14539.4429 334.0307 111576.53 30. 2 1 1 1 1 0 7 3 5 3 0.0 11781.62700 0.00778 11781.6192 0.0000 0.00 31. 2 1 1 1 1 0 7 3 5 3 1517.6 11781.16020 0.00192 11781.1583 56.4248 3183.76 32. 2 1 1 1 1 0 7 3 5 3 2315.3 11780.66500 -0.00560 11780.6706 86.0684 7407.77 33. 2 1 1 1 1 0 7 3 5 3 3052.8 11780.23780 0.00009 11780.2377 113.4656 12874.44 34. 2 1 1 1 1 0 7 3 5 3 4011.3 11779.88550 -0.00469 11779.8902 149.0594 22218.70 35. 2 1 1 1 1 0 7 3 5 3 5022.1 11779.85390 -0.00144 11779.8553 186.5791 34811.75 36. 2 1 1 1 1 0 7 3 5 3 5934.6 11780.06510 0.00252 11780.0626 220.4356 48591.85 37. 2 1 1 1 1 0 7 3 5 3 7030.0 11780.53390 0.00845 11780.5254 261.0603 68152.46 38. 2 1 1 1 1 0 7 3 5 3 8032.0 11781.10830 0.00765 11781.1006 298.2039 88925.54 39. 2 1 1 1 1 0 7 1 5 1 1517.6 11781.26600 -0.00605 11781.2720 56.4248 3183.76 40. 2 1 1 1 1 0 7 1 5 1 2315.3 11780.69840 0.01542-- 11780.6830 86.0684 7407.77 41. 2 1 1 1 1 0 7 1 5 1 3049.3 11779.70320 -0.00050 11779.7037 113.3356 12844.96 Standard deviation = 0.004595 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.231756897 +- 0.001089096 0.001596897 Mu.b = 0.662273114 +- 0.002195140 0.001643114 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 1 3 2 1 2 5 1 3 1 0.0 14535.88780 -0.00119 14535.8890 0.0000 0.00 2. 3 1 3 2 1 2 5 1 3 1 3118.2 14536.27780 -0.00397 14536.2818 115.8947 13431.58 3. 3 1 3 2 1 2 5 3 3 3 3118.2 14536.17730 0.00178 14536.1755 115.8947 13431.58 4. 3 1 3 2 1 2 5 1 3 1 4225.2 14536.63100 -0.00026 14536.6313 157.0005 24649.16 5. 3 1 3 2 1 2 5 3 3 3 4225.2 14536.37930 0.00161 14536.3777 157.0005 24649.16 6. 3 1 3 2 1 2 5 1 3 1 5034.7 14536.97130 0.00755 14536.9638 187.0467 34986.45 7. 3 1 3 2 1 2 5 3 3 3 5034.7 14536.53460 0.00138 14536.5332 187.0467 34986.45 8. 3 1 3 2 1 2 5 1 3 1 7005.9 14538.02880 0.00152 14538.0273 260.1667 67686.71 9. 3 1 3 2 1 2 5 3 3 3 7005.9 14536.86300 0.00153 14536.8615 260.1667 67686.71 10. 3 1 3 2 1 2 5 3 3 3 8998.9 14537.07120 0.00070 14537.0705 334.0307 111576.53 11. 3 1 3 2 1 2 7 1 5 1 0.0 14537.00980 0.00250 14537.0073 0.0000 0.00 12. 3 1 3 2 1 2 7 1 5 1 3118.2 14537.27920 0.00161 14537.2776 115.8947 13431.58 13. 3 1 3 2 1 2 7 3 5 3 3118.2 14537.34510 -0.00974 14537.3548 115.8947 13431.58 14. 3 1 3 2 1 2 7 1 5 1 4225.2 14537.52240 0.00221 14537.5202 157.0005 24649.16 15. 3 1 3 2 1 2 7 3 5 3 4225.2 14537.68660 -0.00830 14537.6949 157.0005 24649.16 16. 3 1 3 2 1 2 7 1 5 1 5034.7 14537.75570 -0.00395 14537.7597 187.0467 34986.45 17. 3 1 3 2 1 2 7 3 5 3 5034.7 14538.07250 0.02649-- 14538.0460 187.0467 34986.45 18. 3 1 3 2 1 2 7 1 5 1 7005.9 14538.63680 -0.00513 14538.6419 260.1667 67686.71 19. 3 1 3 2 1 2 7 3 5 3 7005.9 14539.34800 -0.00207 14539.3501 260.1667 67686.71 20. 3 1 3 2 1 2 9 1 7 1 0.0 14538.13860 -0.00577 14538.1444 0.0000 0.00 21. 3 1 3 2 1 2 9 1 7 1 3118.2 14538.25480 0.00021 14538.2546 115.8947 13431.58 22. 3 1 3 2 1 2 9 3 7 3 3118.2 14538.33830 -0.00194 14538.3402 115.8947 13431.58 23. 3 1 3 2 1 2 9 1 7 1 4225.2 14538.33670 -0.00032 14538.3370 157.0005 24649.16 24. 3 1 3 2 1 2 9 3 7 3 4225.2 14538.48380 -0.00597 14538.4898 157.0005 24649.16 25. 3 1 3 2 1 2 9 1 7 1 5034.7 14538.41380 0.00460 14538.4092 187.0467 34986.45 26. 3 1 3 2 1 2 9 3 7 3 5034.7 14538.61900 -0.00060 14538.6196 187.0467 34986.45 27. 3 1 3 2 1 2 9 3 7 3 7005.9 14538.99210 -0.00424 14538.9963 260.1667 67686.71 28. 3 1 3 2 1 2 9 1 7 1 8998.9 14539.00080 0.00412 14538.9967 334.0307 111576.53 29. 3 1 3 2 1 2 9 3 7 3 8998.9 14539.44580 -0.00010 14539.4459 334.0307 111576.53 30. 2 1 1 1 1 0 7 3 5 3 0.0 11781.62700 0.00778 11781.6192 0.0000 0.00 31. 2 1 1 1 1 0 7 3 5 3 1517.6 11781.16020 0.00254 11781.1577 56.4248 3183.76 32. 2 1 1 1 1 0 7 3 5 3 2315.3 11780.66500 -0.00453 11780.6695 86.0684 7407.77 33. 2 1 1 1 1 0 7 3 5 3 3052.8 11780.23780 0.00123 11780.2366 113.4656 12874.44 34. 2 1 1 1 1 0 7 3 5 3 4011.3 11779.88550 -0.00415 11779.8897 149.0594 22218.70 35. 2 1 1 1 1 0 7 3 5 3 5022.1 11779.85390 -0.00196 11779.8559 186.5791 34811.75 36. 2 1 1 1 1 0 7 3 5 3 5934.6 11780.06510 0.00096 11780.0641 220.4356 48591.85 37. 2 1 1 1 1 0 7 3 5 3 7030.0 11780.53390 0.00563 11780.5283 261.0603 68152.46 38. 2 1 1 1 1 0 7 3 5 3 8032.0 11781.10830 0.00367 11781.1046 298.2039 88925.54 39. 2 1 1 1 1 0 7 1 5 1 1517.6 11781.26600 -0.00547 11781.2715 56.4248 3183.76 40. 2 1 1 1 1 0 7 1 5 1 2315.3 11780.69840 0.01717-- 11780.6812 86.0684 7407.77 41. 2 1 1 1 1 0 7 1 5 1 3049.3 11779.70320 0.00336 11779.6998 113.3356 12844.96 Standard deviation = 0.004150 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 2.231757040 +- 0.000982412 0.000000144 Mu.b = 0.662275048 +- 0.001977102 0.000001933 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 1 3 2 1 2 5 1 3 1 0.0 14535.88780 -0.00119 14535.8890 0.0000 0.00 2. 3 1 3 2 1 2 5 1 3 1 3118.2 14536.27780 -0.00397 14536.2818 115.8947 13431.58 3. 3 1 3 2 1 2 5 3 3 3 3118.2 14536.17730 0.00178 14536.1755 115.8947 13431.58 4. 3 1 3 2 1 2 5 1 3 1 4225.2 14536.63100 -0.00026 14536.6313 157.0005 24649.16 5. 3 1 3 2 1 2 5 3 3 3 4225.2 14536.37930 0.00161 14536.3777 157.0005 24649.16 6. 3 1 3 2 1 2 5 1 3 1 5034.7 14536.97130 0.00755 14536.9638 187.0467 34986.45 7. 3 1 3 2 1 2 5 3 3 3 5034.7 14536.53460 0.00138 14536.5332 187.0467 34986.45 8. 3 1 3 2 1 2 5 1 3 1 7005.9 14538.02880 0.00152 14538.0273 260.1667 67686.71 9. 3 1 3 2 1 2 5 3 3 3 7005.9 14536.86300 0.00153 14536.8615 260.1667 67686.71 10. 3 1 3 2 1 2 5 3 3 3 8998.9 14537.07120 0.00070 14537.0705 334.0307 111576.53 11. 3 1 3 2 1 2 7 1 5 1 0.0 14537.00980 0.00250 14537.0073 0.0000 0.00 12. 3 1 3 2 1 2 7 1 5 1 3118.2 14537.27920 0.00161 14537.2776 115.8947 13431.58 13. 3 1 3 2 1 2 7 3 5 3 3118.2 14537.34510 -0.00974 14537.3548 115.8947 13431.58 14. 3 1 3 2 1 2 7 1 5 1 4225.2 14537.52240 0.00221 14537.5202 157.0005 24649.16 15. 3 1 3 2 1 2 7 3 5 3 4225.2 14537.68660 -0.00830 14537.6949 157.0005 24649.16 16. 3 1 3 2 1 2 7 1 5 1 5034.7 14537.75570 -0.00395 14537.7597 187.0467 34986.45 17. 3 1 3 2 1 2 7 3 5 3 5034.7 14538.07250 0.02649-- 14538.0460 187.0467 34986.45 18. 3 1 3 2 1 2 7 1 5 1 7005.9 14538.63680 -0.00513 14538.6419 260.1667 67686.71 19. 3 1 3 2 1 2 7 3 5 3 7005.9 14539.34800 -0.00207 14539.3501 260.1667 67686.71 20. 3 1 3 2 1 2 9 1 7 1 0.0 14538.13860 -0.00577 14538.1444 0.0000 0.00 21. 3 1 3 2 1 2 9 1 7 1 3118.2 14538.25480 0.00021 14538.2546 115.8947 13431.58 22. 3 1 3 2 1 2 9 3 7 3 3118.2 14538.33830 -0.00194 14538.3402 115.8947 13431.58 23. 3 1 3 2 1 2 9 1 7 1 4225.2 14538.33670 -0.00032 14538.3370 157.0005 24649.16 24. 3 1 3 2 1 2 9 3 7 3 4225.2 14538.48380 -0.00597 14538.4898 157.0005 24649.16 25. 3 1 3 2 1 2 9 1 7 1 5034.7 14538.41380 0.00460 14538.4092 187.0467 34986.45 26. 3 1 3 2 1 2 9 3 7 3 5034.7 14538.61900 -0.00060 14538.6196 187.0467 34986.45 27. 3 1 3 2 1 2 9 3 7 3 7005.9 14538.99210 -0.00424 14538.9963 260.1667 67686.71 28. 3 1 3 2 1 2 9 1 7 1 8998.9 14539.00080 0.00412 14538.9967 334.0307 111576.53 29. 3 1 3 2 1 2 9 3 7 3 8998.9 14539.44580 -0.00010 14539.4459 334.0307 111576.53 30. 2 1 1 1 1 0 7 3 5 3 0.0 11781.62700 0.00778 11781.6192 0.0000 0.00 31. 2 1 1 1 1 0 7 3 5 3 1517.6 11781.16020 0.00254 11781.1577 56.4248 3183.76 32. 2 1 1 1 1 0 7 3 5 3 2315.3 11780.66500 -0.00453 11780.6695 86.0684 7407.77 33. 2 1 1 1 1 0 7 3 5 3 3052.8 11780.23780 0.00123 11780.2366 113.4656 12874.44 34. 2 1 1 1 1 0 7 3 5 3 4011.3 11779.88550 -0.00415 11779.8897 149.0594 22218.70 35. 2 1 1 1 1 0 7 3 5 3 5022.1 11779.85390 -0.00196 11779.8559 186.5791 34811.75 36. 2 1 1 1 1 0 7 3 5 3 5934.6 11780.06510 0.00096 11780.0641 220.4356 48591.85 37. 2 1 1 1 1 0 7 3 5 3 7030.0 11780.53390 0.00563 11780.5283 261.0603 68152.46 38. 2 1 1 1 1 0 7 3 5 3 8032.0 11781.10830 0.00367 11781.1046 298.2039 88925.54 39. 2 1 1 1 1 0 7 1 5 1 1517.6 11781.26600 -0.00547 11781.2715 56.4248 3183.76 40. 2 1 1 1 1 0 7 1 5 1 2315.3 11780.69840 0.01717-- 11780.6812 86.0684 7407.77 41. 2 1 1 1 1 0 7 1 5 1 3049.3 11779.70320 0.00336 11779.6998 113.3356 12844.96 Standard deviation = 0.004150 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 2.231757040 +- 0.000982412 0.000000000 Mu.b = 0.662275051 +- 0.001977096 0.000000004 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 6874.2687 1:Xab /MHz 35.35 B /MHz 3197.9258 1:XJ.a/kHz 0. C /MHz 2187.909 1:XK.a/kHz 0. DJ /kHz 9.882 1:XJbc/kHz 0. DJK /kHz -1.11 1:Ma /MHz 0. DK /kHz 46.9 1:Mb-c/MHz 0. dJ /kHz 3.313 1:Tr /MHz 0. dK /kHz 19.9 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 2.23175(98) hK / Hz 0. Mu.b /D 0.6622(19) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -13.968 d /cm 26.887 1:Xb-c/MHz -39.2372 k /cm -0.00000022 1:X.bb /MHz -12.634600000000 1:X.cc /MHz 26.602600000000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.6323 1.0000 ------------------------------------------------------------------------------