____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ c-Propil cianuro -- specie normale ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 27 Lines read in 27 Lines fitted ---> 8 field free and 19 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 1 2 1 1 1 6 0 4 0 0.0 13324.03710 0.00125 13324.0358 0.0000 0.00 2. 2 1 2 1 1 1 6 0 4 0 3550.9 13325.81890 0.00222 13325.8167 131.6611 17334.65 3. 2 1 2 1 1 1 6 0 4 0 4298.5 13326.46300 -0.00012 13326.4631 159.3808 25402.24 4. 2 0 2 1 0 1 4 2 2 2 0.0 13500.76310 0.00081 13500.7623 0.0000 0.00 5. 2 0 2 1 0 1 4 2 2 2 4999.7 13502.22220 -0.00138 13502.2236 185.3801 34365.76 6. 2 0 2 1 0 1 4 2 4 2 0.0 13499.72300 -0.00140 13499.7244 0.0000 0.00 7. 2 0 2 1 0 1 4 2 4 2 3550.9 13497.94550 -0.00031 13497.9458 131.6611 17334.65 8. 2 0 2 1 0 1 4 2 4 2 4298.5 13496.79530 0.00214 13496.7932 159.3808 25402.24 9. 2 0 2 1 0 1 4 0 2 0 0.0 13500.76310 0.00081 13500.7623 0.0000 0.00 10. 2 0 2 1 0 1 4 0 2 0 3550.9 13502.36100 -0.00014 13502.3611 131.6611 17334.65 11. 2 0 2 1 0 1 4 0 2 0 4298.5 13503.10900 0.00173 13503.1073 159.3808 25402.24 12. 2 0 2 1 0 1 6 0 4 0 0.0 13500.83790 0.00162 13500.8363 0.0000 0.00 13. 2 0 2 1 0 1 6 2 4 2 4298.5 13498.91840 -0.00145 13498.9199 159.3808 25402.24 14. 2 0 2 1 0 1 6 2 4 2 4999.4 13498.14520 -0.00015 13498.1453 185.3689 34361.64 15. 2 0 2 1 0 1 6 4 4 4 3550.9 13502.23940 0.00120 13502.2382 131.6611 17334.65 16. 2 0 2 1 0 1 6 4 4 4 4298.5 13502.94630 0.00030 13502.9460 159.3808 25402.24 17. 2 0 2 1 0 1 6 4 4 4 4999.7 13503.74650 -0.00261 13503.7491 185.3801 34365.76 18. 2 0 2 1 0 1 2 2 2 2 0.0 13502.49210 0.00010 13502.4920 0.0000 0.00 19. 2 0 2 1 0 1 2 2 2 2 3550.9 13503.26400 0.00154 13503.2625 131.6611 17334.65 20. 2 0 2 1 0 1 2 2 2 2 4298.1 13503.91110 0.00307 13503.9080 159.3660 25397.51 21. 2 0 2 1 0 1 2 2 2 2 4999.7 13504.67910 0.00167 13504.6774 185.3801 34365.76 22. 2 1 1 1 1 0 4 2 4 2 0.0 13681.20910 -0.00142 13681.2105 0.0000 0.00 23. 2 1 1 1 1 0 4 2 4 2 3550.9 13682.77080 -0.00070 13682.7715 131.6611 17334.65 24. 2 1 1 1 1 0 4 2 4 2 4298.1 13683.47680 -0.00186 13683.4787 159.3660 25397.51 25. 2 1 1 1 1 0 6 0 4 0 0.0 13681.77230 0.00071 13681.7716 0.0000 0.00 26. 2 1 1 1 1 0 6 0 4 0 3550.9 13683.66260 -0.00045 13683.6630 131.6611 17334.65 27. 2 1 1 1 1 0 6 0 4 0 4297.7 13684.36680 -0.00147 13684.3683 159.3511 25392.78 Standard deviation = 0.001496 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 4.122081834 +- 0.000361421 0.000000000 Mu.c = 0.902556053 +- 0.000650004 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 15786.097015 1:Xab /MHz 0. B /MHz 3465.119834 1:XJ.a/kHz 0. C /MHz 3286.246403 1:XK.a/kHz 0. DJ /kHz 1.1579427 1:XJbc/kHz 0. DJK /kHz 0.443636 1:Ma /MHz 0. DK /kHz 39.18084 1:Mb-c/MHz 0. dJ /kHz -0.0437269 1:Tr /MHz 0. dK /kHz 1.82397 1:Xd /kHz 0. HJ / Hz 0.00197908 1:Xbc /MHz 0. HJK / Hz -0.005615 1:Xac /MHz 0. HKJ / Hz 0.10364 HK / Hz 0.05421 hJ / Hz -0.00027402 hJK / Hz -0.003947 Mu.a /D 4.12208(36) hK / Hz 0.2404 Mu.b /D 0. LKKJ /mHz -0.001381 Mu.c /D 0.90255(65) 1:Xa /MHz -3.45978 d /cm 26.97 1:Xb-c/MHz 0.03156 k /cm 0. 1:X.bb /MHz 1.745670000000 1:X.cc /MHz 1.714110000000 CORRELATION COEFFICIENTS: Mu.a Mu.c Mu.a 1.0000 Mu.c 0.3968 1.0000 ------------------------------------------------------------------------------