____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ t-Butyl fluoride, refitted constants ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 19 Lines read in 19 Lines fitted ---> 1 field free and 18 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 ! ! IFPAN measured ! 1. 1 0 1 0 0 0 2 0 0 0 0.0 9424.29310 0.00052 9424.2926 0.0000 0.00 ! ! DeltaM = 0 ! 2. 1 0 1 0 0 0 2 0 0 0 1491.8 9424.45840 -0.00217 9424.4606 55.3338 3061.83 3. 1 0 1 0 0 0 2 0 0 0 2003.0 9424.59340 -0.00202 9424.5954 74.2953 5519.78 4. 1 0 1 0 0 0 2 0 0 0 2809.2 9424.88630 -0.00195 9424.8883 104.1988 10857.39 5. 1 0 1 0 0 0 2 0 0 0 3456.1 9425.19330 -0.00087 9425.1942 128.1936 16433.60 6. 1 0 1 0 0 0 2 0 0 0 4012.7 9425.50820 0.00028 9425.5079 148.8390 22153.05 7. 1 0 1 0 0 0 2 0 0 0 4531.1 9425.84350 0.00130 9425.8422 168.0675 28246.69 8. 1 0 1 0 0 0 2 0 0 0 5035.2 9426.20730 0.00116 9426.2061 186.7656 34881.38 9. 1 0 1 0 0 0 2 0 0 0 5547.1 9426.61750 0.00256 9426.6149 205.7530 42334.28 10. 1 0 1 0 0 0 2 0 0 0 6050.9 9427.06030 0.00444 9427.0559 224.4399 50373.27 ! ! DeltaM = +1 ! 11. 1 0 1 0 0 0 2 2 0 0 1491.8 9424.36450 -0.00157 9424.3661 55.3338 3061.83 12. 1 0 1 0 0 0 2 2 0 0 2003.0 9424.42450 -0.00057 9424.4251 74.2953 5519.78 13. 1 0 1 0 0 0 2 2 0 0 2809.2 9424.55010 -0.00309 9424.5532 104.1988 10857.39 14. 1 0 1 0 0 0 2 2 0 0 3456.1 9424.68440 -0.00262 9424.6870 128.1936 16433.60 15. 1 0 1 0 0 0 2 2 0 0 4012.7 9424.82140 -0.00289 9424.8243 148.8390 22153.05 16. 1 0 1 0 0 0 2 2 0 0 4531.1 9424.96740 -0.00313 9424.9705 168.0675 28246.69 17. 1 0 1 0 0 0 2 2 0 0 5035.2 9425.12750 -0.00225 9425.1298 186.7656 34881.38 18. 1 0 1 0 0 0 2 2 0 0 5547.1 9425.30700 -0.00160 9425.3086 205.7530 42334.28 19. 1 0 1 0 0 0 2 2 0 0 6050.9 9425.49990 -0.00160 9425.5015 224.4399 50373.27 Standard deviation = 0.002242 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 1.956247775 +- 0.000429814 0.000327775 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 ! ! IFPAN measured ! 1. 1 0 1 0 0 0 2 0 0 0 0.0 9424.29310 0.00052 9424.2926 0.0000 0.00 ! ! DeltaM = 0 ! 2. 1 0 1 0 0 0 2 0 0 0 1491.8 9424.45840 -0.00222 9424.4606 55.3338 3061.83 3. 1 0 1 0 0 0 2 0 0 0 2003.0 9424.59340 -0.00212 9424.5955 74.2953 5519.78 4. 1 0 1 0 0 0 2 0 0 0 2809.2 9424.88630 -0.00215 9424.8885 104.1988 10857.39 5. 1 0 1 0 0 0 2 0 0 0 3456.1 9425.19330 -0.00117 9425.1945 128.1936 16433.60 6. 1 0 1 0 0 0 2 0 0 0 4012.7 9425.50820 -0.00013 9425.5083 148.8390 22153.05 7. 1 0 1 0 0 0 2 0 0 0 4531.1 9425.84350 0.00078 9425.8427 168.0675 28246.69 8. 1 0 1 0 0 0 2 0 0 0 5035.2 9426.20730 0.00052 9426.2068 186.7656 34881.38 9. 1 0 1 0 0 0 2 0 0 0 5547.1 9426.61750 0.00178 9426.6157 205.7530 42334.28 10. 1 0 1 0 0 0 2 0 0 0 6050.9 9427.06030 0.00351 9427.0568 224.4399 50373.27 ! ! DeltaM = +1 ! 11. 1 0 1 0 0 0 2 2 0 0 1491.8 9424.36450 -0.00160 9424.3661 55.3338 3061.83 12. 1 0 1 0 0 0 2 2 0 0 2003.0 9424.42450 -0.00062 9424.4251 74.2953 5519.78 13. 1 0 1 0 0 0 2 2 0 0 2809.2 9424.55010 -0.00317 9424.5533 104.1988 10857.39 14. 1 0 1 0 0 0 2 2 0 0 3456.1 9424.68440 -0.00275 9424.6872 128.1936 16433.60 15. 1 0 1 0 0 0 2 2 0 0 4012.7 9424.82140 -0.00307 9424.8245 148.8390 22153.05 16. 1 0 1 0 0 0 2 2 0 0 4531.1 9424.96740 -0.00336 9424.9708 168.0675 28246.69 17. 1 0 1 0 0 0 2 2 0 0 5035.2 9425.12750 -0.00253 9425.1300 186.7656 34881.38 18. 1 0 1 0 0 0 2 2 0 0 5547.1 9425.30700 -0.00194 9425.3089 205.7530 42334.28 19. 1 0 1 0 0 0 2 2 0 0 6050.9 9425.49990 -0.00201 9425.5019 224.4399 50373.27 Standard deviation = 0.002206 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 1.956247747 +- 0.000422743 -0.000000027 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 ! ! IFPAN measured ! 1. 1 0 1 0 0 0 2 0 0 0 0.0 9424.29310 0.00052 9424.2926 0.0000 0.00 ! ! DeltaM = 0 ! 2. 1 0 1 0 0 0 2 0 0 0 1491.8 9424.45840 -0.00222 9424.4606 55.3338 3061.83 3. 1 0 1 0 0 0 2 0 0 0 2003.0 9424.59340 -0.00212 9424.5955 74.2953 5519.78 4. 1 0 1 0 0 0 2 0 0 0 2809.2 9424.88630 -0.00215 9424.8885 104.1988 10857.39 5. 1 0 1 0 0 0 2 0 0 0 3456.1 9425.19330 -0.00117 9425.1945 128.1936 16433.60 6. 1 0 1 0 0 0 2 0 0 0 4012.7 9425.50820 -0.00013 9425.5083 148.8390 22153.05 7. 1 0 1 0 0 0 2 0 0 0 4531.1 9425.84350 0.00078 9425.8427 168.0675 28246.69 8. 1 0 1 0 0 0 2 0 0 0 5035.2 9426.20730 0.00052 9426.2068 186.7656 34881.38 9. 1 0 1 0 0 0 2 0 0 0 5547.1 9426.61750 0.00178 9426.6157 205.7530 42334.28 10. 1 0 1 0 0 0 2 0 0 0 6050.9 9427.06030 0.00351 9427.0568 224.4399 50373.27 ! ! DeltaM = +1 ! 11. 1 0 1 0 0 0 2 2 0 0 1491.8 9424.36450 -0.00160 9424.3661 55.3338 3061.83 12. 1 0 1 0 0 0 2 2 0 0 2003.0 9424.42450 -0.00062 9424.4251 74.2953 5519.78 13. 1 0 1 0 0 0 2 2 0 0 2809.2 9424.55010 -0.00317 9424.5533 104.1988 10857.39 14. 1 0 1 0 0 0 2 2 0 0 3456.1 9424.68440 -0.00275 9424.6872 128.1936 16433.60 15. 1 0 1 0 0 0 2 2 0 0 4012.7 9424.82140 -0.00307 9424.8245 148.8390 22153.05 16. 1 0 1 0 0 0 2 2 0 0 4531.1 9424.96740 -0.00336 9424.9708 168.0675 28246.69 17. 1 0 1 0 0 0 2 2 0 0 5035.2 9425.12750 -0.00253 9425.1300 186.7656 34881.38 18. 1 0 1 0 0 0 2 2 0 0 5547.1 9425.30700 -0.00194 9425.3089 205.7530 42334.28 19. 1 0 1 0 0 0 2 2 0 0 6050.9 9425.49990 -0.00201 9425.5019 224.4399 50373.27 Standard deviation = 0.002206 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 1.956247747 +- 0.000422743 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4500. 1:Xab /MHz 0. B /MHz 4712.14875 1:XJ.a/kHz 0. C /MHz 0. 1:XK.a/kHz 0. DJ /kHz 1.23005 1:XJbc/kHz 0. DJK /kHz 0.4627 1:Ma /MHz 0. DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz 0. dK /kHz 0. 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 1.95624(42) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0. d /cm 26.96 1:Xb-c/MHz 0. k /cm 0. ------------------------------------------------------------------------------