____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 14.XI.2022 Zbigniew KISIEL ------------------------------------------------------------------------------ trans-trans n-propanol, ground state ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 41 Lines read in 41 Lines fitted ---> 4 field free and 37 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 ! ! 2006 measurements, Ar carrier d=26.950 ! 2022 measurements, Ne carrier d=26.9727 and the actually applied voltages ! have been corrected to d=26.950 by ! V_old = V_new * ( d_old/d_new ) = V_new * 0.999158 ! where 0.999158 = 26.950/26.9727 ! ! Rotational and cd constants are from the ASFIT fit of ! Dreizler+Scappini 1981 data and IFPAN BF-FTMW + WG-FTMW + MMW ! lines (to average frequencies in cases of resolved A,E splitting) ! !------------------------------------------------- ! 101 <- 000 !------------------------------------------------- ! 1. 1 0 1 0 0 0 2 0 0 0 0.0 7351.60880 0.00121 7351.6076 0.0000 0.00 ! 2. 1 0 1 0 0 0 2 0 0 0 4391.3 7351.73360 -0.00022 7351.7338 162.9425 26550.25 3. 1 0 1 0 0 0 2 0 0 0 6244.8 7351.86470 0.00184 7351.8629 231.7180 53693.23 4. 1 0 1 0 0 0 2 0 0 0 7645.7 7351.99050 0.00026 7351.9902 283.6994 80485.37 5. 1 0 1 0 0 0 2 0 0 0 8777.4 7352.11480 0.00291 7352.1119 325.6920 106075.29 6. 1 0 1 0 0 0 2 0 0 0 10005.6 7352.26220 -0.00068 7352.2629 371.2653 137837.93 7. 1 0 1 0 0 0 2 0 0 0 11349.8 7352.44990 -0.00086 7352.4508 421.1429 177361.31 8. 1 0 1 0 0 0 2 0 0 0 12400.3 7352.61340 -0.00065 7352.6140 460.1224 211712.67 ! !------------------------------------------------- ! 202 <- 101 !------------------------------------------------- ! 9. 2 0 2 1 0 1 4 0 2 0 0.0 14701.08390 0.00055 14701.0834 0.0000 0.00 ! 10. 2 0 2 1 0 1 4 2 2 2 2991.3 14701.09890 0.00111 14701.0978 110.9944 12319.76 11. 2 0 2 1 0 1 4 2 2 2 4390.5 14701.11460 0.00014 14701.1145 162.9128 26540.58 12. 2 0 2 1 0 1 4 2 2 2 6232.3 14701.14510 -0.00094 14701.1460 231.2542 53478.49 13. 2 0 2 1 0 1 4 2 2 2 7641.1 14701.17630 -0.00128 14701.1776 283.5288 80388.56 14. 2 0 2 1 0 1 4 2 2 2 8778.3 14701.20630 -0.00142 14701.2077 325.7254 106097.05 15. 2 0 2 1 0 1 4 2 2 2 10003.9 14701.24360 -0.00127 14701.2449 371.2022 137791.09 16. 2 0 2 1 0 1 4 2 2 2 11349.8 14701.29470 0.00344 14701.2913 421.1429 177361.31 17. 2 0 2 1 0 1 4 2 2 2 12393.4 14701.33590 0.00465 14701.3313 459.8664 211477.12 ! 18. 2 0 2 1 0 1 4 0 2 0 2994.2 14701.03580 -0.00276 14701.0386 111.1020 12343.66 19. 2 0 2 1 0 1 4 0 2 0 4395.3 14700.98350 -0.00334 14700.9868 163.0909 26598.64 20. 2 0 2 1 0 1 4 0 2 0 6239.3 14700.88660 -0.00227 14700.8889 231.5139 53598.69 21. 2 0 2 1 0 1 4 0 2 0 7641.1 14700.78710 -0.00458 14700.7917 283.5288 80388.56 22. 2 0 2 1 0 1 4 0 2 0 8783.8 14700.69510 -0.00284 14700.6979 325.9295 106230.04 23. 2 0 2 1 0 1 4 0 2 0 10014.6 14700.57950 -0.00289 14700.5824 371.5993 138086.01 24. 2 0 2 1 0 1 4 0 2 0 11349.8 14700.43950 -0.00044 14700.4399 421.1429 177361.31 25. 2 0 2 1 0 1 4 0 2 0 12393.4 14700.31770 0.00147 14700.3162 459.8664 211477.12 ! ! !------------------------------------------------- ! 212 <- 111 !------------------------------------------------- ! 26. 2 1 2 1 1 1 4 0 2 0 0.0 14450.47530 -0.00103 14450.4763 0.0000 0.00 ! 27. 2 1 2 1 1 1 4 0 2 0 1628.4 14450.90260 0.00216 14450.9004 60.4230 3650.94 28. 2 1 2 1 1 1 4 0 2 0 2027.9 14451.13190 -0.00160 14451.1335 75.2468 5662.07 29. 2 1 2 1 1 1 4 0 2 0 2423.6 14451.41220 -0.00182 14451.4140 89.9295 8087.31 30. 2 1 2 1 1 1 4 0 2 0 2736.4 14451.67130 0.00075 14451.6706 101.5362 10309.60 31. 2 1 2 1 1 1 4 0 2 0 3030.3 14451.93740 -0.00201 14451.9394 112.4416 12643.10 ! !------------------------------------------------- ! 211 <- 110 !------------------------------------------------- ! 32. 2 1 1 1 1 0 4 0 2 0 0.0 14955.90970 -0.00154 14955.9112 0.0000 0.00 ! 33. 2 1 1 1 1 0 4 0 2 0 2224.7 14955.91930 0.00203 14955.9173 82.5492 6814.36 34. 2 1 1 1 1 0 4 0 2 0 3045.1 14955.92650 0.00396 14955.9225 112.9907 12766.90 35. 2 1 1 1 1 0 4 0 2 0 3646.7 14955.92770 0.00026 14955.9274 135.3135 18309.76 36. 2 1 1 1 1 0 4 0 2 0 4147.8 14955.93460 0.00240 14955.9322 153.9072 23687.44 37. 2 1 1 1 1 0 4 0 2 0 4546.5 14955.93300 -0.00342 14955.9364 168.7013 28460.13 ! 38. 2 1 1 1 1 0 4 2 2 2 2224.7 14955.68150 0.00038 14955.6811 82.5492 6814.36 39. 2 1 1 1 1 0 4 2 2 2 3045.1 14955.48480 0.00435 14955.4804 112.9907 12766.90 40. 2 1 1 1 1 0 4 2 2 2 3646.7 14955.29630 0.00244 14955.2939 135.3135 18309.76 41. 2 1 1 1 1 0 4 2 2 2 4546.5 14954.95090 -0.00196 14954.9529 168.7013 28460.13 Standard deviation = 0.002291 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 0.358858474 +- 0.000303856 0.000000000 Mu.b = 1.281948710 +- 0.000593686 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 26401.4764974393 1:Xab /MHz 0. B /MHz 3802.15317891442 1:XJ.a/kHz 0. C /MHz 3549.45832788319 1:XK.a/kHz 0. DJ /kHz 0.97882481121886 1:XJbc/kHz 0. DJK /kHz -0.65770733393743 1:Ma /MHz 0. DK /kHz 151.280382690001 1:Mb-c/MHz 0. dJ /kHz 0.12547510773005 1:Tr /MHz 0. dK /kHz -6.31899120921345 1:Xd /kHz 0. HJ / Hz -0.0273188744555 1:Xbc /MHz 0. HJK / Hz 0. 1:Xac /MHz 0. HKJ / Hz -132.685651099522 HK / Hz 0. hJ / Hz -0.0075759732997 hJK / Hz 0. Mu.a /D 0.35885(30) hK / Hz 336.244125489832 Mu.b /D 1.28194(59) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0. d /cm 26.95 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.2953 1.0000 WORST FITTED LINES: J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 17. 2 0 2 1 0 1 4 2 2 2 12393.4 14701.33590 0.00465 14701.3313 459.8664 211477.12 21. 2 0 2 1 0 1 4 0 2 0 7641.1 14700.78710 -0.00458 14700.7917 283.5288 80388.56 39. 2 1 1 1 1 0 4 2 2 2 3045.1 14955.48480 0.00435 14955.4804 112.9907 12766.90 34. 2 1 1 1 1 0 4 0 2 0 3045.1 14955.92650 0.00396 14955.9225 112.9907 12766.90 16. 2 0 2 1 0 1 4 2 2 2 11349.8 14701.29470 0.00344 14701.2913 421.1429 177361.31 CONTRIBUTIONS (from gradients) OF INDIVIDUAL CONSTANTS TO FREQUENCY: Mu.a Mu.b ! ! 2006 measurements, Ar carrier d=26.950 ! 2022 measurements, Ne carrier d=26.9727 and the actually applied voltages ! have been corrected to d=26.950 by ! V_old = V_new * ( d_old/d_new ) = V_new * 0.999158 ! where 0.999158 = 26.950/26.9727 ! ! Rotational and cd constants are from the ASFIT fit of ! Dreizler+Scappini 1981 data and IFPAN BF-FTMW + WG-FTMW + MMW ! lines (to average frequencies in cases of resolved A,E splitting) ! !------------------------------------------------- ! 101 <- 000 !------------------------------------------------- ! 1. 1 0 1 0 0 0 2 0 0 0 0.0 7351.6088 0.00000 0.00000 ! 2. 1 0 1 0 0 0 2 0 0 0 4391.3 7351.7336 0.06286 0.06337 3. 1 0 1 0 0 0 2 0 0 0 6244.8 7351.8647 0.12711 0.12815 4. 1 0 1 0 0 0 2 0 0 0 7645.7 7351.9905 0.19053 0.19209 5. 1 0 1 0 0 0 2 0 0 0 8777.4 7352.1148 0.25111 0.25316 6. 1 0 1 0 0 0 2 0 0 0 10005.6 7352.2622 0.32628 0.32896 7. 1 0 1 0 0 0 2 0 0 0 11349.8 7352.4499 0.41982 0.42326 8. 1 0 1 0 0 0 2 0 0 0 12400.3 7352.6134 0.50111 0.50522 ! !------------------------------------------------- ! 202 <- 101 !------------------------------------------------- ! 9. 2 0 2 1 0 1 4 0 2 0 0.0 14701.0839 0.00000 0.00000 ! 10. 2 0 2 1 0 1 4 2 2 2 2991.3 14701.0989 0.00677 0.00767 11. 2 0 2 1 0 1 4 2 2 2 4390.5 14701.1146 0.01459 0.01652 12. 2 0 2 1 0 1 4 2 2 2 6232.3 14701.1451 0.02939 0.03329 13. 2 0 2 1 0 1 4 2 2 2 7641.1 14701.1763 0.04418 0.05005 14. 2 0 2 1 0 1 4 2 2 2 8778.3 14701.2063 0.05831 0.06606 15. 2 0 2 1 0 1 4 2 2 2 10003.9 14701.2436 0.07572 0.08580 16. 2 0 2 1 0 1 4 2 2 2 11349.8 14701.2947 0.09747 0.11045 17. 2 0 2 1 0 1 4 2 2 2 12393.4 14701.3359 0.11621 0.13171 ! 18. 2 0 2 1 0 1 4 0 2 0 2994.2 14701.0358 -0.00835 -0.03644 19. 2 0 2 1 0 1 4 0 2 0 4395.3 14700.9835 -0.01799 -0.07852 20. 2 0 2 1 0 1 4 0 2 0 6239.3 14700.8866 -0.03625 -0.15821 21. 2 0 2 1 0 1 4 0 2 0 7641.1 14700.7871 -0.05437 -0.23726 22. 2 0 2 1 0 1 4 0 2 0 8783.8 14700.6951 -0.07184 -0.31350 23. 2 0 2 1 0 1 4 0 2 0 10014.6 14700.5795 -0.09338 -0.40747 24. 2 0 2 1 0 1 4 0 2 0 11349.8 14700.4395 -0.11993 -0.52329 25. 2 0 2 1 0 1 4 0 2 0 12393.4 14700.3177 -0.14299 -0.62387 ! ! !------------------------------------------------- ! 212 <- 111 !------------------------------------------------- ! 26. 2 1 2 1 1 1 4 0 2 0 0.0 14450.4753 0.00000 0.00000 ! 27. 2 1 2 1 1 1 4 0 2 0 1628.4 14450.9026 0.00204 0.42141 28. 2 1 2 1 1 1 4 0 2 0 2027.9 14451.1319 0.00317 0.65242 29. 2 1 2 1 1 1 4 0 2 0 2423.6 14451.4122 0.00452 0.92994 30. 2 1 2 1 1 1 4 0 2 0 2736.4 14451.6713 0.00576 1.18324 31. 2 1 2 1 1 1 4 0 2 0 3030.3 14451.9374 0.00707 1.44819 ! !------------------------------------------------- ! 211 <- 110 !------------------------------------------------- ! 32. 2 1 1 1 1 0 4 0 2 0 0.0 14955.9097 0.00000 0.00000 ! 33. 2 1 1 1 1 0 4 0 2 0 2224.7 14955.9193 0.00368 0.00235 34. 2 1 1 1 1 0 4 0 2 0 3045.1 14955.9265 0.00690 0.00440 35. 2 1 1 1 1 0 4 0 2 0 3646.7 14955.9277 0.00989 0.00631 36. 2 1 1 1 1 0 4 0 2 0 4147.8 14955.9346 0.01280 0.00816 37. 2 1 1 1 1 0 4 0 2 0 4546.5 14955.9330 0.01538 0.00980 ! 38. 2 1 1 1 1 0 4 2 2 2 2224.7 14955.6815 -0.20901 -0.02090 39. 2 1 1 1 1 0 4 2 2 2 3045.1 14955.4848 -0.39094 -0.03914 40. 2 1 1 1 1 0 4 2 2 2 3646.7 14955.2963 -0.55981 -0.05611 41. 2 1 1 1 1 0 4 2 2 2 4546.5 14954.9509 -0.86772 -0.08713 ------------------------------------------------------------------------------