____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ Ar2...H79Br ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to FREQUENCY DIFFERENCES 29 Lines read in 20 Lines fitted ---> 2 field free and 18 at non-zero field 1 Constants fitted TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<-F MF Volts Frequency Stark shift Frequency Field Field**2 -1 +1 -1 +1 Obs Obs Obs-Calc Calc 1. 6 2 4 5 2 3 15 1 13 1 0.0 10165.0236 0.0000 0.0000 10165.0259 0.0000 0.00 2. 6 2 4 5 2 3 15 1 13 1 4271.7 0.0000******************-- 10165.0480 158.6224 25161.05 3. 6 2 4 5 2 3 15 3 13 3 4271.7 0.0000******************-- 10165.0435 158.6224 25161.05 4. 6 2 4 5 2 3 15 5 13 5 4271.7 10165.0314 0.0078 -0.0008 10165.0345 158.6224 25161.05 5. 6 2 4 5 2 3 15 7 13 7 4271.7 10165.0125 -0.0111 -0.0060 10165.0209 158.6224 25161.05 6. 6 2 4 5 2 3 15 9 13 9 4271.7 10164.9946 -0.0290 -0.0056 10165.0026 158.6224 25161.05 7. 6 2 4 5 2 3 15 11 13 11 4271.7 10164.9757 -0.0479 -0.0015 10164.9795 158.6224 25161.05 8. 6 2 4 5 2 3 15 13 13 13 4271.7 10164.9478 -0.0758 -0.0014 10164.9515 158.6224 25161.05 9. 6 2 4 5 2 3 15 1 13 1 4723.9 0.0000******************-- 10165.0530 175.4140 30770.08 10. 6 2 4 5 2 3 15 3 13 3 4723.9 0.0000******************-- 10165.0475 175.4140 30770.08 11. 6 2 4 5 2 3 15 5 13 5 4723.9 0.0000******************-- 10165.0365 175.4140 30770.08 12. 6 2 4 5 2 3 15 7 13 7 4723.9 10165.0096 -0.0140 -0.0080 10165.0199 175.4140 30770.08 13. 6 2 4 5 2 3 15 9 13 9 4723.9 10164.9935 -0.0301 -0.0018 10164.9977 175.4140 30770.08 14. 6 2 4 5 2 3 15 11 13 11 4723.9 10164.9663 -0.0573 -0.0009 10164.9695 175.4140 30770.08 15. 6 2 4 5 2 3 15 13 13 13 4723.9 10164.9323 -0.0913 -0.0005 10164.9352 175.4140 30770.08 16. 6 2 4 5 2 3 15 1 13 1 5025.9 0.0000******************-- 10165.0566 186.6283 34830.12 17. 6 2 4 5 2 3 15 3 13 3 5025.9 0.0000******************-- 10165.0504 186.6283 34830.12 18. 6 2 4 5 2 3 15 5 13 5 5025.9 0.0000******************-- 10165.0380 186.6283 34830.12 19. 6 2 4 5 2 3 15 7 13 7 5025.9 10165.0098 -0.0138 -0.0072 10165.0193 186.6283 34830.12 20. 6 2 4 5 2 3 15 9 13 9 5025.9 10164.9895 -0.0341 -0.0023 10164.9942 186.6283 34830.12 21. 6 2 4 5 2 3 15 11 13 11 5025.9 10164.9571 -0.0665 -0.0029 10164.9623 186.6283 34830.12 22. 6 2 4 5 2 3 15 13 13 13 5025.9 0.0000******************-- 10164.9234 186.6283 34830.12 23. 6 4 3 5 4 2 15 1 13 1 0.0 9492.1060 0.0000 0.0000 9492.1057 0.0000 0.00 24. 6 4 3 5 4 2 15 1 13 1 605.6 9492.0618 -0.0442 -0.0054 9492.0669 22.4879 505.71 25. 6 4 3 5 4 2 15 3 13 3 605.6 9492.1418 0.0358 0.0021 9492.1394 22.4879 505.71 26. 6 4 3 5 4 2 15 5 13 5 605.6 9492.2817 0.1757 -0.0008 9492.2822 22.4879 505.71 27. 6 4 3 5 4 2 15 1 13 1 857.2 9492.0224 -0.0836 -0.0058 9492.0280 31.8307 1013.19 28. 6 4 3 5 4 2 15 3 13 3 857.2 9492.1703 0.0643 -0.0023 9492.1723 31.8307 1013.19 29. 6 4 3 5 4 2 15 5 13 5 857.2 9492.4490 0.3430 -0.0037 9492.4524 31.8307 1013.19 Standard deviation = 0.003931 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 0.709079008 +- 0.003301425 -0.000000992 TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<-F MF Volts Frequency Stark shift Frequency Field Field**2 -1 +1 -1 +1 Obs Obs Obs-Calc Calc 1. 6 2 4 5 2 3 15 1 13 1 0.0 10165.0236 0.0000 0.0000 10165.0259 0.0000 0.00 2. 6 2 4 5 2 3 15 1 13 1 4271.7 0.0000******************-- 10165.0480 158.6224 25161.05 3. 6 2 4 5 2 3 15 3 13 3 4271.7 0.0000******************-- 10165.0435 158.6224 25161.05 4. 6 2 4 5 2 3 15 5 13 5 4271.7 10165.0314 0.0078 -0.0008 10165.0345 158.6224 25161.05 5. 6 2 4 5 2 3 15 7 13 7 4271.7 10165.0125 -0.0111 -0.0060 10165.0209 158.6224 25161.05 6. 6 2 4 5 2 3 15 9 13 9 4271.7 10164.9946 -0.0290 -0.0056 10165.0026 158.6224 25161.05 7. 6 2 4 5 2 3 15 11 13 11 4271.7 10164.9757 -0.0479 -0.0015 10164.9795 158.6224 25161.05 8. 6 2 4 5 2 3 15 13 13 13 4271.7 10164.9478 -0.0758 -0.0014 10164.9515 158.6224 25161.05 9. 6 2 4 5 2 3 15 1 13 1 4723.9 0.0000******************-- 10165.0530 175.4140 30770.08 10. 6 2 4 5 2 3 15 3 13 3 4723.9 0.0000******************-- 10165.0475 175.4140 30770.08 11. 6 2 4 5 2 3 15 5 13 5 4723.9 0.0000******************-- 10165.0365 175.4140 30770.08 12. 6 2 4 5 2 3 15 7 13 7 4723.9 10165.0096 -0.0140 -0.0080 10165.0199 175.4140 30770.08 13. 6 2 4 5 2 3 15 9 13 9 4723.9 10164.9935 -0.0301 -0.0018 10164.9977 175.4140 30770.08 14. 6 2 4 5 2 3 15 11 13 11 4723.9 10164.9663 -0.0573 -0.0009 10164.9695 175.4140 30770.08 15. 6 2 4 5 2 3 15 13 13 13 4723.9 10164.9323 -0.0913 -0.0005 10164.9352 175.4140 30770.08 16. 6 2 4 5 2 3 15 1 13 1 5025.9 0.0000******************-- 10165.0566 186.6283 34830.12 17. 6 2 4 5 2 3 15 3 13 3 5025.9 0.0000******************-- 10165.0504 186.6283 34830.12 18. 6 2 4 5 2 3 15 5 13 5 5025.9 0.0000******************-- 10165.0380 186.6283 34830.12 19. 6 2 4 5 2 3 15 7 13 7 5025.9 10165.0098 -0.0138 -0.0072 10165.0193 186.6283 34830.12 20. 6 2 4 5 2 3 15 9 13 9 5025.9 10164.9895 -0.0341 -0.0023 10164.9942 186.6283 34830.12 21. 6 2 4 5 2 3 15 11 13 11 5025.9 10164.9571 -0.0665 -0.0029 10164.9623 186.6283 34830.12 22. 6 2 4 5 2 3 15 13 13 13 5025.9 0.0000******************-- 10164.9234 186.6283 34830.12 23. 6 4 3 5 4 2 15 1 13 1 0.0 9492.1060 0.0000 0.0000 9492.1057 0.0000 0.00 24. 6 4 3 5 4 2 15 1 13 1 605.6 9492.0618 -0.0442 -0.0054 9492.0669 22.4879 505.71 25. 6 4 3 5 4 2 15 3 13 3 605.6 9492.1418 0.0358 0.0021 9492.1394 22.4879 505.71 26. 6 4 3 5 4 2 15 5 13 5 605.6 9492.2817 0.1757 -0.0008 9492.2822 22.4879 505.71 27. 6 4 3 5 4 2 15 1 13 1 857.2 9492.0224 -0.0836 -0.0058 9492.0280 31.8307 1013.19 28. 6 4 3 5 4 2 15 3 13 3 857.2 9492.1703 0.0643 -0.0023 9492.1723 31.8307 1013.19 29. 6 4 3 5 4 2 15 5 13 5 857.2 9492.4490 0.3430 -0.0037 9492.4524 31.8307 1013.19 Standard deviation = 0.003931 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 0.709079006 +- 0.003301430 -0.000000002 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 1731.9589 1:Xab /MHz 0. B /MHz 935.77216 1:XJ.a/kHz 2.47333 C /MHz 604.19297 1:XK.a/kHz 23.53 DJ /kHz 3.564 1:XJbc/kHz 0. DJK /kHz 5.752 1:Ma /MHz 0. DK /kHz 20.93 1:Mb-c/MHz 0. dJ /kHz 1.2658 1:Tr /MHz 0. dK /kHz 9.329 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 0.7090(33) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 226.67733 d /cm 26.93 1:Xb-c/MHz 16.3364 k /cm 0. 1:X.bb /MHz -105.170465000000 1:X.cc /MHz -121.506865000000 ------------------------------------------------------------------------------