____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ (40Ar)2...H(35Cl) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 53 Lines read in 43 Lines fitted ---> 1 field free and 42 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. 4 2 2 3 2 1 11 1 9 1 0.0 11175.28530 -0.00114 11175.2864 0.0000 0.00 2. 4 2 2 3 2 1 11 1 9 1 3044.6 11175.25920 -0.00655 11175.2658 113.0561 12781.68 3. 4 2 2 3 2 1 11 3 9 3 3044.6 11175.24260 -0.00557 11175.2482 113.0561 12781.68 4. 4 2 2 3 2 1 11 5 9 5 3044.6 11175.21190 -0.00264 11175.2145 113.0561 12781.68 5. 4 2 2 3 2 1 11 7 9 7 3044.6 11175.15830 -0.00337 11175.1617 113.0561 12781.68 6. 4 2 2 3 2 1 11 9 9 9 3044.6 11175.08820 -0.00161 11175.0898 113.0561 12781.68 7. 4 2 2 3 2 1 11 1 9 1 3047.1 11175.25930 -0.00642 11175.2657 113.1489 12802.67 8. 4 2 2 3 2 1 11 3 9 3 3047.1 11175.24430 -0.00456 11175.2489 113.1489 12802.67 9. 4 2 2 3 2 1 11 5 9 5 3047.1 11175.21050 -0.00392 11175.2144 113.1489 12802.67 10. 4 2 2 3 2 1 11 7 9 7 3047.1 11175.15890 -0.00256 11175.1615 113.1489 12802.67 11. 4 2 2 3 2 1 11 9 9 9 3047.1 11175.08830 -0.00119 11175.0895 113.1489 12802.67 12. 4 2 2 3 2 1 11 1 9 1 3656.8 11175.25010 -0.00617 11175.2563 135.7891 18438.68 13. 4 2 2 3 2 1 11 3 9 3 3656.8 11175.22890 -0.00336 11175.2323 135.7891 18438.68 14. 4 2 2 3 2 1 11 5 9 5 3656.8 11175.18060 -0.00285 11175.1834 135.7891 18438.68 15. 4 2 2 3 2 1 11 7 9 7 3656.8 11175.10450 -0.00254 11175.1070 135.7891 18438.68 16. 4 2 2 3 2 1 11 9 9 9 3656.8 11175.00380 0.00029 11175.0035 135.7891 18438.68 17. 4 2 2 3 2 1 11 1 9 1 3658.7 11175.25030 -0.00594 11175.2562 135.8596 18457.84 18. 4 2 2 3 2 1 11 3 9 3 3658.7 11175.22760 -0.00460 11175.2322 135.8596 18457.84 19. 4 2 2 3 2 1 11 5 9 5 3658.7 11175.18050 -0.00284 11175.1833 135.8596 18457.84 20. 4 2 2 3 2 1 11 7 9 7 3658.7 11175.10470 -0.00216 11175.1069 135.8596 18457.84 21. 4 2 2 3 2 1 11 9 9 9 3658.7 11175.00230 -0.00092 11175.0032 135.8596 18457.84 22. 4 2 2 3 2 1 11 1 9 1 4004.0 11175.24570 -0.00430 11175.2500 148.6818 22106.27 23. 4 2 2 3 2 1 11 3 9 3 4004.0 11175.21690 -0.00473 11175.2216 148.6818 22106.27 24. 4 2 2 3 2 1 11 5 9 5 4004.0 11175.15950 -0.00373 11175.1632 148.6818 22106.27 25. 4 2 2 3 2 1 11 7 9 7 4004.0 11175.07170 0.00017 11175.0715 148.6818 22106.27 26. 4 2 2 3 2 1 11 9 9 9 4004.0 0.00000 -11174.94762-- 11174.9476 148.6818 22106.27 27. 4 2 2 3 2 1 11 1 9 1 4225.9 11175.24070 -0.00495 11175.2456 156.9216 24624.40 28. 4 2 2 3 2 1 11 3 9 3 4225.9 11175.21020 -0.00417 11175.2144 156.9216 24624.40 29. 4 2 2 3 2 1 11 5 9 5 4225.9 11175.14540 -0.00390 11175.1493 156.9216 24624.40 30. 4 2 2 3 2 1 11 7 9 7 4225.9 11175.04680 -0.00029 11175.0471 156.9216 24624.40 31. 4 2 2 3 2 1 11 9 9 9 4225.9 0.00000 -11174.90926-- 11174.9093 156.9216 24624.40 32. 4 2 2 3 2 1 11 1 9 1 4920.3 11175.23100 0.00072 11175.2303 182.7070 33381.85 33. 4 2 2 3 2 1 11 3 9 3 4920.3 11175.18520 -0.00386 11175.1891 182.7070 33381.85 34. 4 2 2 3 2 1 11 5 9 5 4920.3 11175.08890 0.00750 11175.0814 182.7070 33381.85 35. 4 2 2 3 2 1 11 7 9 7 4920.3 11174.96140 -0.00019 11174.9616 182.7070 33381.85 36. 4 2 2 3 2 1 11 9 9 9 4920.3 11174.77690 0.00097 11174.7759 182.7070 33381.85 37. 4 2 2 3 2 1 11 1 9 1 5622.0 11175.21080 -0.00120 11175.2120 208.7635 43582.18 38. 4 2 2 3 2 1 11 3 9 3 5622.0 11175.15420 -0.00001 11175.1542 208.7635 43582.18 39. 4 2 2 3 2 1 11 5 9 5 5622.0 0.00000 -11175.01656-- 11175.0166 208.7635 43582.18 40. 4 2 2 3 2 1 11 7 9 7 5622.0 0.00000 -11174.86093-- 11174.8609 208.7635 43582.18 41. 4 2 2 3 2 1 11 9 9 9 5622.0 0.00000 -11174.62070-- 11174.6207 208.7635 43582.18 42. 4 2 2 3 2 1 11 1 9 1 6365.4 11175.19180 0.00229 11175.1895 236.3684 55870.00 43. 4 2 2 3 2 1 11 3 9 3 6365.4 11175.11540 0.00099 11175.1144 236.3684 55870.00 44. 4 2 2 3 2 1 11 5 9 5 6365.4 11174.93940 0.00331 11174.9361 236.3684 55870.00 45. 4 2 2 3 2 1 11 7 9 7 6365.4 0.00000 -11174.73802-- 11174.7380 236.3684 55870.00 46. 4 2 2 3 2 1 11 9 9 9 6365.4 0.00000 -11174.43377-- 11174.4338 236.3684 55870.00 47. 4 2 2 3 2 1 11 1 9 1 7238.8 11175.16110 0.00240 11175.1587 268.8006 72253.76 48. 4 2 2 3 2 1 11 3 9 3 7238.8 11175.06430 0.00523 11175.0591 268.8006 72253.76 49. 4 2 2 3 2 1 11 1 9 1 7240.8 11175.16180 0.00317 11175.1586 268.8749 72293.69 50. 4 2 2 3 2 1 11 3 9 3 7240.8 11175.06490 0.00596 11175.0589 268.8749 72293.69 51. 4 2 2 3 2 1 11 5 9 5 7225.0 0.00000 -11174.82595-- 11174.8260 268.2882 71978.53 52. 4 2 2 3 2 1 11 7 9 7 7225.0 0.00000 -11174.57403-- 11174.5740 268.2882 71978.53 53. 4 2 2 3 2 1 11 9 9 9 7225.0 0.00000 -11174.18877-- 11174.1888 268.2882 71978.53 Standard deviation = 0.003772 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 0.930386305 +- 0.001530738 0.000000305 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. 4 2 2 3 2 1 11 1 9 1 0.0 11175.28530 -0.00114 11175.2864 0.0000 0.00 2. 4 2 2 3 2 1 11 1 9 1 3044.6 11175.25920 -0.00655 11175.2658 113.0561 12781.68 3. 4 2 2 3 2 1 11 3 9 3 3044.6 11175.24260 -0.00557 11175.2482 113.0561 12781.68 4. 4 2 2 3 2 1 11 5 9 5 3044.6 11175.21190 -0.00264 11175.2145 113.0561 12781.68 5. 4 2 2 3 2 1 11 7 9 7 3044.6 11175.15830 -0.00336 11175.1617 113.0561 12781.68 6. 4 2 2 3 2 1 11 9 9 9 3044.6 11175.08820 -0.00161 11175.0898 113.0561 12781.68 7. 4 2 2 3 2 1 11 1 9 1 3047.1 11175.25930 -0.00642 11175.2657 113.1489 12802.67 8. 4 2 2 3 2 1 11 3 9 3 3047.1 11175.24430 -0.00456 11175.2489 113.1489 12802.67 9. 4 2 2 3 2 1 11 5 9 5 3047.1 11175.21050 -0.00392 11175.2144 113.1489 12802.67 10. 4 2 2 3 2 1 11 7 9 7 3047.1 11175.15890 -0.00256 11175.1615 113.1489 12802.67 11. 4 2 2 3 2 1 11 9 9 9 3047.1 11175.08830 -0.00119 11175.0895 113.1489 12802.67 12. 4 2 2 3 2 1 11 1 9 1 3656.8 11175.25010 -0.00617 11175.2563 135.7891 18438.68 13. 4 2 2 3 2 1 11 3 9 3 3656.8 11175.22890 -0.00336 11175.2323 135.7891 18438.68 14. 4 2 2 3 2 1 11 5 9 5 3656.8 11175.18060 -0.00285 11175.1834 135.7891 18438.68 15. 4 2 2 3 2 1 11 7 9 7 3656.8 11175.10450 -0.00254 11175.1070 135.7891 18438.68 16. 4 2 2 3 2 1 11 9 9 9 3656.8 11175.00380 0.00029 11175.0035 135.7891 18438.68 17. 4 2 2 3 2 1 11 1 9 1 3658.7 11175.25030 -0.00594 11175.2562 135.8596 18457.84 18. 4 2 2 3 2 1 11 3 9 3 3658.7 11175.22760 -0.00460 11175.2322 135.8596 18457.84 19. 4 2 2 3 2 1 11 5 9 5 3658.7 11175.18050 -0.00284 11175.1833 135.8596 18457.84 20. 4 2 2 3 2 1 11 7 9 7 3658.7 11175.10470 -0.00216 11175.1069 135.8596 18457.84 21. 4 2 2 3 2 1 11 9 9 9 3658.7 11175.00230 -0.00092 11175.0032 135.8596 18457.84 22. 4 2 2 3 2 1 11 1 9 1 4004.0 11175.24570 -0.00430 11175.2500 148.6818 22106.27 23. 4 2 2 3 2 1 11 3 9 3 4004.0 11175.21690 -0.00473 11175.2216 148.6818 22106.27 24. 4 2 2 3 2 1 11 5 9 5 4004.0 11175.15950 -0.00373 11175.1632 148.6818 22106.27 25. 4 2 2 3 2 1 11 7 9 7 4004.0 11175.07170 0.00017 11175.0715 148.6818 22106.27 26. 4 2 2 3 2 1 11 9 9 9 4004.0 0.00000 -11174.94762-- 11174.9476 148.6818 22106.27 27. 4 2 2 3 2 1 11 1 9 1 4225.9 11175.24070 -0.00495 11175.2456 156.9216 24624.40 28. 4 2 2 3 2 1 11 3 9 3 4225.9 11175.21020 -0.00417 11175.2144 156.9216 24624.40 29. 4 2 2 3 2 1 11 5 9 5 4225.9 11175.14540 -0.00390 11175.1493 156.9216 24624.40 30. 4 2 2 3 2 1 11 7 9 7 4225.9 11175.04680 -0.00029 11175.0471 156.9216 24624.40 31. 4 2 2 3 2 1 11 9 9 9 4225.9 0.00000 -11174.90926-- 11174.9093 156.9216 24624.40 32. 4 2 2 3 2 1 11 1 9 1 4920.3 11175.23100 0.00072 11175.2303 182.7070 33381.85 33. 4 2 2 3 2 1 11 3 9 3 4920.3 11175.18520 -0.00386 11175.1891 182.7070 33381.85 34. 4 2 2 3 2 1 11 5 9 5 4920.3 11175.08890 0.00750 11175.0814 182.7070 33381.85 35. 4 2 2 3 2 1 11 7 9 7 4920.3 11174.96140 -0.00019 11174.9616 182.7070 33381.85 36. 4 2 2 3 2 1 11 9 9 9 4920.3 11174.77690 0.00097 11174.7759 182.7070 33381.85 37. 4 2 2 3 2 1 11 1 9 1 5622.0 11175.21080 -0.00120 11175.2120 208.7635 43582.18 38. 4 2 2 3 2 1 11 3 9 3 5622.0 11175.15420 -0.00001 11175.1542 208.7635 43582.18 39. 4 2 2 3 2 1 11 5 9 5 5622.0 0.00000 -11175.01656-- 11175.0166 208.7635 43582.18 40. 4 2 2 3 2 1 11 7 9 7 5622.0 0.00000 -11174.86093-- 11174.8609 208.7635 43582.18 41. 4 2 2 3 2 1 11 9 9 9 5622.0 0.00000 -11174.62070-- 11174.6207 208.7635 43582.18 42. 4 2 2 3 2 1 11 1 9 1 6365.4 11175.19180 0.00229 11175.1895 236.3684 55870.00 43. 4 2 2 3 2 1 11 3 9 3 6365.4 11175.11540 0.00099 11175.1144 236.3684 55870.00 44. 4 2 2 3 2 1 11 5 9 5 6365.4 11174.93940 0.00331 11174.9361 236.3684 55870.00 45. 4 2 2 3 2 1 11 7 9 7 6365.4 0.00000 -11174.73802-- 11174.7380 236.3684 55870.00 46. 4 2 2 3 2 1 11 9 9 9 6365.4 0.00000 -11174.43377-- 11174.4338 236.3684 55870.00 47. 4 2 2 3 2 1 11 1 9 1 7238.8 11175.16110 0.00240 11175.1587 268.8006 72253.76 48. 4 2 2 3 2 1 11 3 9 3 7238.8 11175.06430 0.00523 11175.0591 268.8006 72253.76 49. 4 2 2 3 2 1 11 1 9 1 7240.8 11175.16180 0.00317 11175.1586 268.8749 72293.69 50. 4 2 2 3 2 1 11 3 9 3 7240.8 11175.06490 0.00596 11175.0589 268.8749 72293.69 51. 4 2 2 3 2 1 11 5 9 5 7225.0 0.00000 -11174.82595-- 11174.8260 268.2882 71978.53 52. 4 2 2 3 2 1 11 7 9 7 7225.0 0.00000 -11174.57403-- 11174.5740 268.2882 71978.53 53. 4 2 2 3 2 1 11 9 9 9 7225.0 0.00000 -11174.18877-- 11174.1888 268.2882 71978.53 Standard deviation = 0.003772 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 0.930386308 +- 0.001530736 0.000000004 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 1733.83582 1:Xab /MHz 0. B /MHz 1667.94049 1:XJ.a/kHz 0. C /MHz 844.44517 1:XK.a/kHz 0. DJ /kHz 10.9931 1:XJbc/kHz 0. DJK /kHz -3.778 1:Ma /MHz 0. DK /kHz 22.906 1:Mb-c/MHz 0. dJ /kHz 4.5186 1:Tr /MHz 0. dK /kHz 8.955 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 0.9303(15) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -28.1238 d /cm 26.93 1:Xb-c/MHz -3.1661 k /cm 0. 1:X.bb /MHz 12.478850000000 1:X.cc /MHz 15.644950000000 ------------------------------------------------------------------------------