____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ Benzaldehyd , 11.XII.2002 ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 36 Lines read in 36 Lines fitted ---> 3 field free and 33 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. 4 1 4 3 1 3 8 0 6 0 0.0 10309.47560 -0.00023 10309.4758 0.0000 0.00 2. 4 1 4 3 1 3 8 0 6 0 4197.6 10309.33200 -0.00157 10309.3336 155.8708 24295.70 3. 4 1 4 3 1 3 8 0 6 0 5930.8 10309.18950 -0.00287 10309.1924 220.2302 48501.35 4. 4 1 4 3 1 3 8 0 6 0 7268.8 10309.04750 -0.00335 10309.0509 269.9146 72853.89 5. 4 1 4 3 1 3 8 0 6 0 8394.6 10308.90570 -0.00439 10308.9101 311.7193 97168.90 6. 4 1 4 3 1 3 8 0 6 0 9384.7 10308.76800 -0.00211 10308.7701 348.4850 121441.77 7. 4 1 4 3 1 3 8 4 6 4 4197.6 10310.13300 0.00076 10310.1322 155.8708 24295.70 8. 4 1 4 3 1 3 8 4 6 4 5930.8 10310.78780 0.00208 10310.7857 220.2302 48501.35 9. 4 1 4 3 1 3 8 4 6 4 7268.8 10311.44290 0.00024 10311.4427 269.9146 72853.89 10. 4 1 4 3 1 3 8 4 6 4 8394.6 10312.09680 -0.00129 10312.0981 311.7193 97168.90 11. 4 1 4 3 1 3 8 4 6 4 9384.7 10312.74890 -0.00299 10312.7519 348.4850 121441.77 12. 4 0 4 3 0 3 8 0 6 0 0.0 10831.40350 0.00019 10831.4033 0.0000 0.00 13. 4 0 4 3 0 3 8 0 6 0 4197.6 10831.18880 -0.00197 10831.1908 155.8708 24295.70 14. 4 0 4 3 0 3 8 0 6 0 5930.8 10830.97700 -0.00258 10830.9796 220.2302 48501.35 15. 4 0 4 3 0 3 8 0 6 0 7268.8 10830.76360 -0.00409 10830.7677 269.9146 72853.89 16. 4 0 4 3 0 3 8 0 6 0 8394.8 10830.55690 0.00024 10830.5567 311.7267 97173.53 17. 4 0 4 3 0 3 8 0 6 0 9384.7 10830.34690 0.00026 10830.3466 348.4850 121441.77 18. 4 0 4 3 0 3 8 0 6 0 10279.1 10830.13640 -0.00095 10830.1373 381.6970 145692.59 19. 4 0 4 3 0 3 8 4 6 4 4197.6 10831.63840 0.00150 10831.6369 155.8708 24295.70 20. 4 0 4 3 0 3 8 4 6 4 5930.8 10831.87030 0.00060 10831.8697 220.2302 48501.35 21. 4 0 4 3 0 3 8 4 6 4 7268.8 10832.10430 0.00030 10832.1040 269.9146 72853.89 22. 4 0 4 3 0 3 8 4 6 4 8394.8 10832.33730 -0.00075 10832.3381 311.7267 97173.53 23. 4 0 4 3 0 3 8 4 6 4 9384.7 10832.57090 -0.00079 10832.5717 348.4850 121441.77 24. 4 0 4 3 0 3 8 4 6 4 10279.1 10832.80320 -0.00204 10832.8052 381.6970 145692.59 25. 4 0 4 3 0 3 8 6 6 6 4197.6 10832.19430 -0.00057 10832.1949 155.8708 24295.70 26. 4 0 4 3 0 3 8 6 6 6 5930.8 10832.98290 -0.00065 10832.9836 220.2302 48501.35 27. 4 0 4 3 0 3 8 6 6 6 7268.8 10833.77550 -0.00158 10833.7771 269.9146 72853.89 28. 4 0 4 3 0 3 8 6 6 6 8394.8 10834.56770 -0.00190 10834.5696 311.7267 97173.53 29. 4 0 4 3 0 3 8 6 6 6 9384.7 10835.36130 0.00081 10835.3605 348.4850 121441.77 30. 4 1 4 3 0 3 8 0 6 0 0.0 13190.32100 0.00041 13190.3206 0.0000 0.00 31. 4 1 4 3 0 3 8 2 6 2 4197.6 13190.07000 -0.00212 13190.0721 155.8708 24295.70 32. 4 1 4 3 0 3 8 2 6 2 5930.8 13189.82320 -0.00177 13189.8250 220.2302 48501.35 33. 4 1 4 3 0 3 8 2 6 2 7268.8 13189.57380 -0.00292 13189.5767 269.9146 72853.89 34. 4 1 4 3 0 3 8 2 6 2 8394.6 13189.32850 -0.00076 13189.3293 311.7193 97168.90 35. 4 1 4 3 0 3 8 2 6 2 9384.7 13189.08070 -0.00192 13189.0826 348.4850 121441.77 36. 4 1 4 3 0 3 8 2 6 2 10279.1 13188.83440 -0.00221 13188.8366 381.6970 145692.59 Standard deviation = 0.001961 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.906114379 +- 0.000568110 0.000000000 Mu.b = 1.188275639 +- 0.000471085 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 5234.36401304701 1:Xab /MHz 0. B /MHz 1564.27437086251 1:XJ.a/kHz 0. C /MHz 1204.68190653092 1:XK.a/kHz 0. DJ /kHz 0.068822722 1:XJbc/kHz 0. DJK /kHz 0.149368377 1:Ma /MHz 0. DK /kHz 0.748944906 1:Mb-c/MHz 0. dJ /kHz 0.017954735 1:Tr /MHz 0. dK /kHz 0.289229385 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 2.90611(56) hK / Hz 0. Mu.b /D 1.18827(47) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0. d /cm 26.93 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.6082 1.0000 ------------------------------------------------------------------------------