____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 14.XI.2022 Zbigniew KISIEL ------------------------------------------------------------------------------ GTgp final fit, Ne carrier ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 36 Lines read in 36 Lines fitted ---> 5 field free and 31 at non-zero field 3 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 ! ! Zero field frequencies are frequencies from the Kawashima et al. ! JPCA 2022 paper, assumed spectroscopic parameters are from refit of ! the AE-state averaged frequencies from that paper ! !----------------------------------------------------------- ! 1_10 <- 0_00 c.R !----------------------------------------------------------- 1. 1 1 0 0 0 0 2 0 0 0 0.0 14635.50060 0.00011 14635.5005 0.0000 0.00 2. 1 1 0 0 0 0 2 0 0 0 2025.7 14635.68520 0.00296 14635.6822 75.1019 5640.29 3. 1 1 0 0 0 0 2 0 0 0 3025.5 14635.91110 0.00509 14635.9060 112.1690 12581.88 4. 1 1 0 0 0 0 2 0 0 0 4038.1 14636.22250 -0.00060 14636.2231 149.7106 22413.27 5. 1 1 0 0 0 0 2 0 0 0 5063.5 14636.63230 -0.00481 14636.6371 187.7268 35241.37 6. 1 1 0 0 0 0 2 0 0 0 6068.2 14637.13520 0.00153 14637.1337 224.9756 50614.03 !----------------------------------------------------------- ! 1_11 <- 0_00 b.R !----------------------------------------------------------- 7. 1 1 1 0 0 0 2 0 0 0 0.0 14451.16880 -0.00048 14451.1693 0.0000 0.00 8. 1 1 1 0 0 0 2 0 0 0 1512.4 14451.31920 0.00295 14451.3162 56.0715 3144.01 9. 1 1 1 0 0 0 2 0 0 0 2031.5 14451.43920 0.00478 14451.4344 75.3169 5672.63 10. 1 1 1 0 0 0 2 0 0 0 2530.7 14451.58670 0.00602 14451.5807 93.8245 8803.04 11. 1 1 1 0 0 0 2 0 0 0 3025.8 14451.75620 -0.00111 14451.7573 112.1801 12584.37 12. 1 1 1 0 0 0 2 0 0 0 3529.5 14451.97380 0.00456 14451.9692 130.8545 17122.91 13. 1 1 1 0 0 0 2 0 0 0 4044.7 14452.21990 0.00030 14452.2196 149.9553 22486.60 14. 1 1 1 0 0 0 2 0 0 0 4548.8 14452.49460 -0.00281 14452.4974 168.6446 28441.00 15. 1 1 1 0 0 0 2 0 0 0 5048.9 14452.80220 -0.00286 14452.8051 187.1856 35038.43 !----------------------------------------------------------- ! 1_10 <- 1_01 b.Q !----------------------------------------------------------- 16. 1 1 0 1 0 1 2 0 2 0 0.0 10158.69090 -0.00126 10158.6922 0.0000 0.00 17. 1 1 0 1 0 1 2 2 2 2 1010.0 10159.30100 0.00535 10159.2957 37.4453 1402.15 18. 1 1 0 1 0 1 2 2 2 2 1523.1 10160.06030 0.00071 10160.0596 56.4682 3188.66 19. 1 1 0 1 0 1 2 2 2 2 2025.8 10161.09830 -0.00100 10161.0993 75.1056 5640.85 !----------------------------------------------------------- ! 3_03 <- 2_02 a.R !----------------------------------------------------------- 20. 3 0 3 2 0 2 6 0 4 0 0.0 13420.23590 0.00001 13420.2359 0.0000 0.00 21. 3 0 3 2 0 2 6 0 4 0 3044.0 13420.66420 0.00172 13420.6625 112.8548 12736.22 22. 3 0 3 2 0 2 6 0 4 0 4034.5 13420.98680 0.00167 13420.9851 149.5772 22373.33 23. 3 0 3 2 0 2 6 0 4 0 5057.7 13421.41490 0.00185 13421.4131 187.5118 35160.68 24. 3 0 3 2 0 2 6 2 4 2 3044.0 13420.60870 0.00456 13420.6041 112.8548 12736.22 25. 3 0 3 2 0 2 6 2 4 2 4034.5 13420.88040 -0.00251 13420.8829 149.5772 22373.33 26. 3 0 3 2 0 2 6 2 4 2 5057.7 13421.24820 -0.00477 13421.2530 187.5118 35160.68 27. 3 0 3 2 0 2 6 4 4 4 3044.0 13420.43360 0.00517 13420.4284 112.8548 12736.22 28. 3 0 3 2 0 2 6 4 4 4 4034.5 13420.57670 0.00257 13420.5741 149.5772 22373.33 29. 3 0 3 2 0 2 6 4 4 4 5057.7 13420.76700 -0.00045 13420.7674 187.5118 35160.68 !----------------------------------------------------------- ! 3_13 <- 2_12 a.R !----------------------------------------------------------- 30. 3 1 3 2 1 2 6 0 4 0 0.0 13152.31780 0.00037 13152.3174 0.0000 0.00 31. 3 1 3 2 1 2 6 0 4 0 2032.9 13152.32820 -0.00084 13152.3290 75.3688 5680.46 32. 3 1 3 2 1 2 6 0 4 0 3035.8 13152.34580 0.00247 13152.3433 112.5508 12667.69 33. 3 1 3 2 1 2 6 2 4 2 2032.9 13152.40940 0.00347 13152.4059 75.3688 5680.46 34. 3 1 3 2 1 2 6 2 4 2 3035.8 13152.51680 0.00206 13152.5147 112.5508 12667.69 35. 3 1 3 2 1 2 6 4 4 4 2032.9 13152.63650 0.00009 13152.6364 75.3688 5680.46 36. 3 1 3 2 1 2 6 4 4 4 3035.8 13153.02550 -0.00264 13153.0281 112.5508 12667.69 Standard deviation = 0.003120 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 1.088135266 +- 0.000587385 0.000000000 Mu.b = 1.030426294 +- 0.000920619 0.000000000 Mu.c = 0.697987849 +- 0.001407785 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 12305.00007 1:Xab /MHz 0. B /MHz 2330.57664 1:XJ.a/kHz 0. C /MHz 2146.23454 1:XK.a/kHz 0. DJ /kHz 0.7131 1:XJbc/kHz 0. DJK /kHz -2.543 1:Ma /MHz 0. DK /kHz 73.01 1:Mb-c/MHz 0. dJ /kHz 0.13705 1:Tr /MHz 0. dK /kHz 2.45 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 1.08813(58) hK / Hz 0. Mu.b /D 1.03042(92) LKKJ /mHz 0. Mu.c /D 0.6979(14) 1:Xa /MHz 0. d /cm 26.9727 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.c Mu.a 1.0000 Mu.b -0.1140 1.0000 Mu.c 0.2136 0.5636 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 10. 1 1 1 0 0 0 2 0 0 0 2530.7 14451.58670 0.00602 14451.5807 93.8245 8803.04 17. 1 1 0 1 0 1 2 2 2 2 1010.0 10159.30100 0.00535 10159.2957 37.4453 1402.15 27. 3 0 3 2 0 2 6 4 4 4 3044.0 13420.43360 0.00517 13420.4284 112.8548 12736.22 3. 1 1 0 0 0 0 2 0 0 0 3025.5 14635.91110 0.00509 14635.9060 112.1690 12581.88 5. 1 1 0 0 0 0 2 0 0 0 5063.5 14636.63230 -0.00481 14636.6371 187.7268 35241.37 CONTRIBUTIONS (from gradients) OF INDIVIDUAL CONSTANTS TO FREQUENCY: Mu.a Mu.b Mu.c ! ! Zero field frequencies are frequencies from the Kawashima et al. ! JPCA 2022 paper, assumed spectroscopic parameters are from refit of ! the AE-state subset from that paper ! !----------------------------------------------------------- ! 1_10 <- 0_00 c.R !----------------------------------------------------------- 1. 1 1 0 0 0 0 2 0 0 0 0.0 14635.5006 0.00000 0.00000 0.00000 2. 1 1 0 0 0 0 2 0 0 0 2025.7 14635.6852 0.08897 0.02727 -0.06555 3. 1 1 0 0 0 0 2 0 0 0 3025.5 14635.9111 0.19845 0.06092 -0.14631 4. 1 1 0 0 0 0 2 0 0 0 4038.1 14636.2225 0.35348 0.10876 -0.26085 5. 1 1 0 0 0 0 2 0 0 0 5063.5 14636.6323 0.55572 0.17150 -0.41060 6. 1 1 0 0 0 0 2 0 0 0 6068.2 14637.1352 0.79801 0.24714 -0.59049 !----------------------------------------------------------- ! 1_11 <- 0_00 b.R !----------------------------------------------------------- 7. 1 1 1 0 0 0 2 0 0 0 0.0 14451.1688 0.00000 0.00000 0.00000 8. 1 1 1 0 0 0 2 0 0 0 1512.4 14451.3192 0.04873 0.09137 -0.00685 9. 1 1 1 0 0 0 2 0 0 0 2031.5 14451.4392 0.08792 0.16482 -0.01234 10. 1 1 1 0 0 0 2 0 0 0 2530.7 14451.5867 0.13643 0.25572 -0.01910 11. 1 1 1 0 0 0 2 0 0 0 3025.8 14451.7562 0.19503 0.36546 -0.02724 12. 1 1 1 0 0 0 2 0 0 0 3529.5 14451.9738 0.26536 0.49709 -0.03696 13. 1 1 1 0 0 0 2 0 0 0 4044.7 14452.2199 0.34848 0.65254 -0.04836 14. 1 1 1 0 0 0 2 0 0 0 4548.8 14452.4946 0.44075 0.82496 -0.06093 15. 1 1 1 0 0 0 2 0 0 0 5048.9 14452.8022 0.54297 1.01581 -0.07474 !----------------------------------------------------------- ! 1_10 <- 1_01 b.Q !----------------------------------------------------------- 16. 1 1 0 1 0 1 2 0 2 0 0.0 10158.6909 0.00000 0.00000 0.00000 17. 1 1 0 1 0 1 2 2 2 2 1010.0 10159.3010 0.56962 0.02016 -0.01197 18. 1 1 0 1 0 1 2 2 2 2 1523.1 10160.0603 1.28548 0.04592 -0.02720 19. 1 1 0 1 0 1 2 2 2 2 2025.8 10161.0983 2.25064 0.08138 -0.04805 !----------------------------------------------------------- ! 3_03 <- 2_02 a.R !----------------------------------------------------------- 20. 3 0 3 2 0 2 6 0 4 0 0.0 13420.2359 0.00000 0.00000 0.00000 21. 3 0 3 2 0 2 6 0 4 0 3044.0 13420.6642 -0.02165 0.31929 -0.12885 22. 3 0 3 2 0 2 6 0 4 0 4034.5 13420.9868 -0.03800 0.56065 -0.22626 23. 3 0 3 2 0 2 6 0 4 0 5057.7 13421.4149 -0.05965 0.88060 -0.35540 24. 3 0 3 2 0 2 6 2 4 2 3044.0 13420.6087 -0.00594 0.26536 -0.10892 25. 3 0 3 2 0 2 6 2 4 2 4034.5 13420.8804 -0.01021 0.46618 -0.19135 26. 3 0 3 2 0 2 6 2 4 2 5057.7 13421.2482 -0.01560 0.73267 -0.30073 27. 3 0 3 2 0 2 6 4 4 4 3044.0 13420.4336 0.04065 0.10297 -0.04893 28. 3 0 3 2 0 2 6 4 4 4 4034.5 13420.5767 0.07142 0.18088 -0.08595 29. 3 0 3 2 0 2 6 4 4 4 5057.7 13420.7670 0.11225 0.28425 -0.13506 !----------------------------------------------------------- ! 3_13 <- 2_12 a.R !----------------------------------------------------------- 30. 3 1 3 2 1 2 6 0 4 0 0.0 13152.3178 0.00000 0.00000 0.00000 31. 3 1 3 2 1 2 6 0 4 0 2032.9 13152.3282 -0.00278 0.01438 -0.00001 32. 3 1 3 2 1 2 6 0 4 0 3035.8 13152.3458 -0.00619 0.03207 -0.00003 33. 3 1 3 2 1 2 6 2 4 2 2032.9 13152.4094 0.07669 0.01450 0.00271 34. 3 1 3 2 1 2 6 2 4 2 3035.8 13152.5168 0.17095 0.03232 0.00604 35. 3 1 3 2 1 2 6 4 4 4 2032.9 13152.6365 0.31477 0.01484 0.01086 36. 3 1 3 2 1 2 6 4 4 4 3035.8 13153.0255 0.70073 0.03299 0.02416 ------------------------------------------------------------------------------