____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ (H2O)2...H79Br, state S ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 24 Lines read in 24 Lines fitted ---> 2 field free and 22 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. 3 0 3 2 0 2 9 1 7 1 0.0 10861.69120 -0.00101 10861.6922 0.0000 0.00 2. 3 0 3 2 0 2 9 5 7 5 2042.3 10861.73030 0.00097 10861.7293 75.9245 5764.53 3. 3 0 3 2 0 2 9 5 7 5 4361.8 10861.86340 -0.00071 10861.8641 162.0714 26267.15 4. 3 0 3 2 0 2 9 5 7 5 6283.4 10862.05600 -0.00048 10862.0565 233.3735 54463.21 5. 3 0 3 2 0 2 9 5 7 5 7855.0 10862.27360 -0.00088 10862.2745 291.6438 85056.08 6. 3 0 3 2 0 2 9 1 7 1 7855.0 10861.25140 -0.00050 10861.2519 291.6438 85056.08 7. 3 0 3 2 0 2 9 1 7 1 8894.6 10861.14090 -0.00302 10861.1439 330.1668 109010.12 8. 3 0 3 2 0 2 9 5 7 5 8894.6 10862.44940 -0.00256 10862.4520 330.1668 109010.12 9. 3 0 3 2 0 2 9 5 7 5 10030.7 10862.67920 -0.00001 10862.6792 372.2455 138566.71 10. 3 0 3 2 0 2 9 1 7 1 10030.7 10861.02100 -0.00091 10861.0219 372.2455 138566.71 11. 4 1 4 3 1 3 11 1 9 1 0.0 13635.25970 0.00329 13635.2564 0.0000 0.00 12. 4 1 4 3 1 3 11 1 9 1 4498.8 13635.24270 0.00014 13635.2426 167.1569 27941.43 13. 4 1 4 3 1 3 11 3 9 3 4498.8 13635.31260 0.00243 13635.3102 167.1569 27941.43 14. 4 1 4 3 1 3 11 5 9 5 4498.8 13635.44180 -0.00328 13635.4451 167.1569 27941.43 15. 4 1 4 3 1 3 11 7 9 7 4498.8 13635.64450 -0.00222 13635.6467 167.1569 27941.43 16. 4 1 4 3 1 3 11 3 9 3 6329.4 13635.36450 0.00054 13635.3640 235.0796 55262.44 17. 4 1 4 3 1 3 11 5 9 5 6329.4 13635.63220 0.00056 13635.6316 235.0796 55262.44 18. 4 1 4 3 1 3 11 7 9 7 6329.4 13636.02470 -0.00560 13636.0303 235.0796 55262.44 19. 4 1 4 3 1 3 11 3 9 3 7703.5 13635.41680 -0.00065 13635.4174 286.0284 81812.22 20. 4 1 4 3 1 3 11 5 9 5 7703.5 13635.81430 -0.00067 13635.8150 286.0284 81812.22 21. 4 1 4 3 1 3 11 3 9 3 8893.4 13635.47420 0.00077 13635.4734 330.1224 108980.77 22. 4 1 4 3 1 3 11 5 9 5 8893.4 13636.01100 0.00632 13636.0047 330.1224 108980.77 23. 4 1 4 3 1 3 11 3 9 3 10033.1 13635.53100 -0.00503 13635.5360 372.3344 138632.88 24. 4 1 4 3 1 3 11 5 9 5 10033.1 13636.21170 -0.00253 13636.2142 372.3344 138632.88 Standard deviation = 0.002678 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.065227401 +- 0.001420166 -0.000972599 Mu.b = 0.967159948 +- 0.001891191 -0.000440052 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. 3 0 3 2 0 2 9 1 7 1 0.0 10861.69120 -0.00101 10861.6922 0.0000 0.00 2. 3 0 3 2 0 2 9 5 7 5 2042.3 10861.73030 0.00100 10861.7293 75.9245 5764.53 3. 3 0 3 2 0 2 9 5 7 5 4361.8 10861.86340 -0.00054 10861.8639 162.0714 26267.15 4. 3 0 3 2 0 2 9 5 7 5 6283.4 10862.05600 -0.00013 10862.0561 233.3735 54463.21 5. 3 0 3 2 0 2 9 5 7 5 7855.0 10862.27360 -0.00031 10862.2739 291.6438 85056.08 6. 3 0 3 2 0 2 9 1 7 1 7855.0 10861.25140 -0.00087 10861.2523 291.6438 85056.08 7. 3 0 3 2 0 2 9 1 7 1 8894.6 10861.14090 -0.00347 10861.1444 330.1668 109010.12 8. 3 0 3 2 0 2 9 5 7 5 8894.6 10862.44940 -0.00180 10862.4512 330.1668 109010.12 9. 3 0 3 2 0 2 9 5 7 5 10030.7 10862.67920 0.00100 10862.6782 372.2455 138566.71 10. 3 0 3 2 0 2 9 1 7 1 10030.7 10861.02100 -0.00142 10861.0224 372.2455 138566.71 11. 4 1 4 3 1 3 11 1 9 1 0.0 13635.25970 0.00329 13635.2564 0.0000 0.00 12. 4 1 4 3 1 3 11 1 9 1 4498.8 13635.24270 0.00012 13635.2426 167.1569 27941.43 13. 4 1 4 3 1 3 11 3 9 3 4498.8 13635.31260 0.00249 13635.3101 167.1569 27941.43 14. 4 1 4 3 1 3 11 5 9 5 4498.8 13635.44180 -0.00310 13635.4449 167.1569 27941.43 15. 4 1 4 3 1 3 11 7 9 7 4498.8 13635.64450 -0.00185 13635.6464 167.1569 27941.43 16. 4 1 4 3 1 3 11 3 9 3 6329.4 13635.36450 0.00064 13635.3639 235.0796 55262.44 17. 4 1 4 3 1 3 11 5 9 5 6329.4 13635.63220 0.00092 13635.6313 235.0796 55262.44 18. 4 1 4 3 1 3 11 7 9 7 6329.4 13636.02470 -0.00487 13636.0296 235.0796 55262.44 19. 4 1 4 3 1 3 11 3 9 3 7703.5 13635.41680 -0.00049 13635.4173 286.0284 81812.22 20. 4 1 4 3 1 3 11 5 9 5 7703.5 13635.81430 -0.00013 13635.8144 286.0284 81812.22 21. 4 1 4 3 1 3 11 3 9 3 8893.4 13635.47420 0.00098 13635.4732 330.1224 108980.77 22. 4 1 4 3 1 3 11 5 9 5 8893.4 13636.01100 0.00705 13636.0040 330.1224 108980.77 23. 4 1 4 3 1 3 11 3 9 3 10033.1 13635.53100 -0.00475 13635.5357 372.3344 138632.88 24. 4 1 4 3 1 3 11 5 9 5 10033.1 13636.21170 -0.00160 13636.2133 372.3344 138632.88 Standard deviation = 0.002632 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 2.065225419 +- 0.001396545 -0.000001982 Mu.b = 0.967159209 +- 0.001859836 -0.000000739 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 6768.78 1:Xab /MHz -287.25 B /MHz 2076.8329 1:XJ.a/kHz 0. C /MHz 1592.11437 1:XK.a/kHz 0. DJ /kHz 4.129 1:XJbc/kHz 0. DJK /kHz 7.56 1:Ma /MHz 0. DK /kHz -49. 1:Mb-c/MHz 0. dJ /kHz 1.0225 1:Tr /MHz 0. dK /kHz 11.91 1:Xd /kHz 0. HJ / Hz 0. 1:Xbc /MHz -0.00389 HJK / Hz 0. 1:Xac /MHz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 2.0652(13) hK / Hz 0. Mu.b /D 0.9671(18) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 161.9589 d /cm 26.887 1:Xb-c/MHz 257.8324 k /cm -0.00000022 1:X.bb /MHz 47.936750000000 1:X.cc /MHz -209.895650000000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.3734 1.0000 ------------------------------------------------------------------------------