____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ tertiary butyl 79.bromide (Legon constants) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 32 Lines read in 32 Lines fitted ---> 32 field free and 0 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. 2 0 2 1 0 1 5 1 3 1 0.0 8165.98870 -0.00153 8165.9902 0.0000 0.00 2. 2 0 2 1 0 1 7 1 5 1 0.0 8166.23000 0.00062 8166.2294 0.0000 0.00 3. 2 0 2 1 0 1 3 1 3 1 0.0 8076.16880 -0.00078 8076.1696 0.0000 0.00 4. 2 0 2 1 0 1 1 1 1 1 0.0 8176.93770 -0.00091 8176.9386 0.0000 0.00 5. 2 0 2 1 0 1 5 1 5 1 0.0 8294.44810 0.00026 8294.4478 0.0000 0.00 6. 2 0 2 1 0 1 3 1 1 1 0.0 8306.27810 0.00092 8306.2772 0.0000 0.00 7. 2 1 1 1 1 0 7 1 5 1 0.0 8146.36240 -0.00068 8146.3631 0.0000 0.00 8. 2 1 1 1 1 0 1 1 1 1 0.0 8051.99090 0.00090 8051.9900 0.0000 0.00 9. 2 1 1 1 1 0 3 1 1 1 0.0 8115.11630 0.00156 8115.1147 0.0000 0.00 10. 2 1 1 1 1 0 5 1 5 1 0.0 8211.38530 -0.00060 8211.3859 0.0000 0.00 11. 2 1 1 1 1 0 3 1 3 1 0.0 8230.15700 -0.00407 8230.1611 0.0000 0.00 12. 2 1 1 1 1 0 5 1 3 1 0.0 8275.55740 0.00110 8275.5563 0.0000 0.00 13. 3 0 3 2 0 2 3 1 3 1 0.0 12161.95020 0.00011 12161.9501 0.0000 0.00 14. 3 0 3 2 0 2 5 1 5 1 0.0 12200.61450 0.00071 12200.6138 0.0000 0.00 15. 3 0 3 2 0 2 9 1 7 1 0.0 12259.44910 0.00030 12259.4488 0.0000 0.00 16. 3 0 3 2 0 2 7 1 5 1 0.0 12259.35070 0.00309 12259.3476 0.0000 0.00 17. 3 0 3 2 0 2 5 1 3 1 0.0 12290.43490 0.00045 12290.4344 0.0000 0.00 18. 3 0 3 2 0 2 3 1 1 1 0.0 12291.28900 0.00034 12291.2887 0.0000 0.00 19. 3 0 3 2 0 2 7 1 7 1 0.0 12387.56710 0.00103 12387.5661 0.0000 0.00 20. 3 1 2 2 1 1 9 1 7 1 0.0 12251.92490 -0.00078 12251.9257 0.0000 0.00 21. 3 1 2 2 1 1 3 1 1 1 0.0 12251.80460 0.00458 12251.8000 0.0000 0.00 22. 3 1 2 2 1 1 3 1 3 1 0.0 12188.67520 -0.00008 12188.6753 0.0000 0.00 23. 3 1 2 2 1 1 5 1 5 1 0.0 12238.99030 0.00006 12238.9902 0.0000 0.00 24. 3 1 2 2 1 1 5 1 3 1 0.0 12284.38610 0.00064 12284.3855 0.0000 0.00 25. 3 1 2 2 1 1 7 1 7 1 0.0 12348.42020 0.00085 12348.4194 0.0000 0.00 26. 3 2 1 2 2 0 7 1 5 1 0.0 12357.75640 0.00142 12357.7550 0.0000 0.00 27. 3 2 1 2 2 0 3 1 1 1 0.0 12138.71360 0.00150 12138.7121 0.0000 0.00 28. 3 2 1 2 2 0 9 1 7 1 0.0 12229.07490 0.00054 12229.0744 0.0000 0.00 29. 3 2 1 2 2 0 7 1 7 1 0.0 12230.19940 0.00017 12230.1992 0.0000 0.00 30. 3 2 1 2 2 0 5 1 3 1 0.0 12266.37310 0.00233 12266.3708 0.0000 0.00 31. 3 2 1 2 2 0 3 1 3 1 0.0 12268.03990 -0.00018 12268.0401 0.0000 0.00 32. 3 2 1 2 2 0 5 1 5 1 0.0 12356.94830 -0.00043 12356.9487 0.0000 0.00 Standard deviation = 0.001544 ITERATION NO = 1 CONSTANTS, deviations and changes: I1: X.aa = 511.979799616 +- 0.002007097 -0.000200384 I1: Trace(M) = -0.010460761 +- 0.000284372 0.000239239 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. 2 0 2 1 0 1 5 1 3 1 0.0 8165.98870 -0.00148 8165.9902 0.0000 0.00 2. 2 0 2 1 0 1 7 1 5 1 0.0 8166.23000 0.00079 8166.2292 0.0000 0.00 3. 2 0 2 1 0 1 3 1 3 1 0.0 8076.16880 -0.00105 8076.1699 0.0000 0.00 4. 2 0 2 1 0 1 1 1 1 1 0.0 8176.93770 -0.00115 8176.9389 0.0000 0.00 5. 2 0 2 1 0 1 5 1 5 1 0.0 8294.44810 0.00007 8294.4480 0.0000 0.00 6. 2 0 2 1 0 1 3 1 1 1 0.0 8306.27810 0.00091 8306.2772 0.0000 0.00 7. 2 1 1 1 1 0 7 1 5 1 0.0 8146.36240 -0.00049 8146.3629 0.0000 0.00 8. 2 1 1 1 1 0 1 1 1 1 0.0 8051.99090 0.00056 8051.9903 0.0000 0.00 9. 2 1 1 1 1 0 3 1 1 1 0.0 8115.11630 0.00139 8115.1149 0.0000 0.00 10. 2 1 1 1 1 0 5 1 5 1 0.0 8211.38530 -0.00073 8211.3860 0.0000 0.00 11. 2 1 1 1 1 0 3 1 3 1 0.0 8230.15700 -0.00429 8230.1613 0.0000 0.00 12. 2 1 1 1 1 0 5 1 3 1 0.0 8275.55740 0.00115 8275.5562 0.0000 0.00 13. 3 0 3 2 0 2 3 1 3 1 0.0 12161.95020 -0.00029 12161.9505 0.0000 0.00 14. 3 0 3 2 0 2 5 1 5 1 0.0 12200.61450 0.00033 12200.6142 0.0000 0.00 15. 3 0 3 2 0 2 9 1 7 1 0.0 12259.44910 0.00048 12259.4486 0.0000 0.00 16. 3 0 3 2 0 2 7 1 5 1 0.0 12259.35070 0.00315 12259.3476 0.0000 0.00 17. 3 0 3 2 0 2 5 1 3 1 0.0 12290.43490 0.00040 12290.4345 0.0000 0.00 18. 3 0 3 2 0 2 3 1 1 1 0.0 12291.28900 0.00017 12291.2888 0.0000 0.00 19. 3 0 3 2 0 2 7 1 7 1 0.0 12387.56710 0.00072 12387.5664 0.0000 0.00 20. 3 1 2 2 1 1 9 1 7 1 0.0 12251.92490 -0.00060 12251.9255 0.0000 0.00 21. 3 1 2 2 1 1 3 1 1 1 0.0 12251.80460 0.00436 12251.8002 0.0000 0.00 22. 3 1 2 2 1 1 3 1 3 1 0.0 12188.67520 -0.00047 12188.6757 0.0000 0.00 23. 3 1 2 2 1 1 5 1 5 1 0.0 12238.99030 -0.00028 12238.9906 0.0000 0.00 24. 3 1 2 2 1 1 5 1 3 1 0.0 12284.38610 0.00056 12284.3855 0.0000 0.00 25. 3 1 2 2 1 1 7 1 7 1 0.0 12348.42020 0.00058 12348.4196 0.0000 0.00 26. 3 2 1 2 2 0 7 1 5 1 0.0 12357.75640 0.00147 12357.7549 0.0000 0.00 27. 3 2 1 2 2 0 3 1 1 1 0.0 12138.71360 0.00115 12138.7124 0.0000 0.00 28. 3 2 1 2 2 0 9 1 7 1 0.0 12229.07490 0.00077 12229.0741 0.0000 0.00 29. 3 2 1 2 2 0 7 1 7 1 0.0 12230.19940 0.00003 12230.1994 0.0000 0.00 30. 3 2 1 2 2 0 5 1 3 1 0.0 12266.37310 0.00217 12266.3709 0.0000 0.00 31. 3 2 1 2 2 0 3 1 3 1 0.0 12268.03990 -0.00053 12268.0404 0.0000 0.00 32. 3 2 1 2 2 0 5 1 5 1 0.0 12356.94830 -0.00065 12356.9489 0.0000 0.00 Standard deviation = 0.001525 ITERATION NO = 2 CONSTANTS, deviations and changes: I1: X.aa = 511.979799616 +- 0.001982461 0.000000000 I1: Trace(M) = -0.010460761 +- 0.000280881 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4519. 1:Xab /MHz 0. B /MHz 2044.23969 1:XJ.a/kHz 0. C /MHz 0. 1:XK.a/kHz 0. DJ /kHz 0.2952 1:XJbc/kHz 0. DJK /kHz 0.8933 1:Ma /MHz 0. DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.01046(28) 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 2.257 hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 511.9797(19) d /cm 26.96 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz -255.989899807808 1:X.cc /MHz -255.989899807808 CORRELATION COEFFICIENTS: 1:Xa 1:Tr 1:Xa 1.0000 1:Tr 0.0658 1.0000 ------------------------------------------------------------------------------