____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 23.VII.2000 Zbigniew KISIEL ------------------------------------------------------------------------------ (H2O)2...H35Cl, state S ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 45 Lines read in 39 Lines are to be used in the fit 2 Constants are to be 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 1 3 2 1 2 5 1 3 1 .0 14535.88780 -.00119 14535.8890 .0000 .00 2. 3 1 3 2 1 2 5 1 3 1 3118.2 14536.27780 -.00338 14536.2812 115.7891 13407.11 3. 3 1 3 2 1 2 5 3 3 3 3118.2 14536.17730 .00217 14536.1751 115.7891 13407.11 4. 3 1 3 2 1 2 5 1 3 1 4225.2 14536.63100 .00048 14536.6305 156.8957 24616.25 5. 3 1 3 2 1 2 5 3 3 3 4225.2 14536.37930 .00204 14536.3773 156.8957 24616.25 6. 3 1 3 2 1 2 5 1 3 1 5034.7 14536.97130 .00822 14536.9631 186.9551 34952.20 7. 3 1 3 2 1 2 5 3 3 3 5034.7 14536.53460 .00175 14536.5328 186.9551 34952.20 8. 3 1 3 2 1 2 5 1 3 1 7005.9 14538.02880 .00099 14538.0278 260.1522 67679.19 9. 3 1 3 2 1 2 5 3 3 3 7005.9 14536.86300 .00172 14536.8613 260.1522 67679.19 10. 3 1 3 2 1 2 5 1 3 1 8998.9 .00000 -14539.35003-- 14539.3500 334.1589 111662.19 11. 3 1 3 2 1 2 5 3 3 3 8998.9 14537.07120 .00094 14537.0703 334.1589 111662.19 12. 3 1 3 2 1 2 7 1 5 1 .0 14537.00980 .00250 14537.0073 .0000 .00 13. 3 1 3 2 1 2 7 1 5 1 3118.2 14537.27920 .00205 14537.2771 115.7891 13407.11 14. 3 1 3 2 1 2 7 3 5 3 3118.2 14537.34510 -.00921 14537.3543 115.7891 13407.11 15. 3 1 3 2 1 2 7 1 5 1 4225.2 14537.52240 .00279 14537.5196 156.8957 24616.25 16. 3 1 3 2 1 2 7 3 5 3 4225.2 14537.68660 -.00760 14537.6942 156.8957 24616.25 17. 3 1 3 2 1 2 7 1 5 1 5034.7 14537.75570 -.00338 14537.7591 186.9551 34952.20 18. 3 1 3 2 1 2 7 3 5 3 5034.7 14538.07250 .02710-- 14538.0454 186.9551 34952.20 19. 3 1 3 2 1 2 7 1 5 1 7005.9 14538.63680 -.00565 14538.6425 260.1522 67679.19 20. 3 1 3 2 1 2 7 3 5 3 7005.9 14539.34800 -.00328 14539.3513 260.1522 67679.19 21. 3 1 3 2 1 2 7 1 5 1 8998.9 .00000 -14540.20532-- 14540.2053 334.1589 111662.19 22. 3 1 3 2 1 2 7 3 5 3 8998.9 .00000 -14541.39958-- 14541.3996 334.1589 111662.19 23. 3 1 3 2 1 2 9 1 7 1 .0 14538.13860 -.00577 14538.1444 .0000 .00 24. 3 1 3 2 1 2 9 1 7 1 3118.2 14538.25480 .00048 14538.2543 115.7891 13407.11 25. 3 1 3 2 1 2 9 3 7 3 3118.2 14538.33830 -.00160 14538.3399 115.7891 13407.11 26. 3 1 3 2 1 2 9 1 7 1 4225.2 14538.33670 .00007 14538.3366 156.8957 24616.25 27. 3 1 3 2 1 2 9 3 7 3 4225.2 14538.48380 -.00551 14538.4893 156.8957 24616.25 28. 3 1 3 2 1 2 9 1 7 1 5034.7 14538.41380 .00507 14538.4087 186.9551 34952.20 29. 3 1 3 2 1 2 9 3 7 3 5034.7 14538.61900 -.00012 14538.6191 186.9551 34952.20 30. 3 1 3 2 1 2 9 1 7 1 7005.9 .00000 -14538.63708-- 14538.6371 260.1522 67679.19 31. 3 1 3 2 1 2 9 3 7 3 7005.9 14538.99210 -.00392 14538.9960 260.1522 67679.19 32. 3 1 3 2 1 2 9 1 7 1 8998.9 14539.00080 .00401 14538.9968 334.1589 111662.19 33. 3 1 3 2 1 2 9 3 7 3 8998.9 14539.44580 -.00032 14539.4461 334.1589 111662.19 34. 2 1 1 1 1 0 7 3 5 3 .0 11781.62700 .00778 11781.6192 .0000 .00 35. 2 1 1 1 1 0 7 3 5 3 1517.6 11781.16020 .00179 11781.1584 56.3535 3175.72 36. 2 1 1 1 1 0 7 3 5 3 2315.3 11780.66500 -.00557 11780.6706 85.9747 7391.66 37. 2 1 1 1 1 0 7 3 5 3 3052.8 11780.23780 .00038 11780.2374 113.3606 12850.62 38. 2 1 1 1 1 0 7 3 5 3 4011.3 11779.88550 -.00438 11779.8899 148.9528 22186.95 39. 2 1 1 1 1 0 7 3 5 3 5022.1 11779.85390 -.00180 11779.8557 186.4872 34777.47 40. 2 1 1 1 1 0 7 3 5 3 5934.6 11780.06510 .00093 11780.0642 220.3713 48563.52 41. 2 1 1 1 1 0 7 3 5 3 7030.0 11780.53390 .00466 11780.5292 261.0472 68145.62 42. 2 1 1 1 1 0 7 3 5 3 8032.0 11781.10830 .00112 11781.1072 298.2547 88955.89 43. 2 1 1 1 1 0 7 1 5 1 1517.6 11781.26600 -.00616 11781.2722 56.3535 3175.72 44. 2 1 1 1 1 0 7 1 5 1 2315.3 11780.69840 .01548-- 11780.6829 85.9747 7391.66 45. 2 1 1 1 1 0 7 1 5 1 3049.3 11779.70320 .00046 11779.7027 113.2306 12821.17 Standard deviation = .004078 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 2.232642472 +- .000896629 .000000000 Mu.b = .661399465 +- .001806845 .000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 6874.2687 1:Xab /MHz 35.35 B /MHz 3197.9258 1:XJ.a/kHz 0. C /MHz 2187.909 1:XK.a/kHz 0. DJ /kHz 9.882 1:XJbc/kHz 0. DJK /kHz -1.11 1:Ma /MHz 0. DK /kHz 46.9 1:Mb-c/MHz 0. dJ /kHz 3.313 1:Tr /MHz 0. dK /kHz 19.9 HJ / Hz 0. HJK / Hz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 2.23264(89) hK / Hz 0. Mu.b /D .6613(18) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -13.968 d /cm 26.93 1:Xb-c/MHz -39.2372 k /cm 0. 1:X.bb /MHz -12.634600000000 1:X.cc /MHz 26.602600000000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -.6322 1.0000 ------------------------------------------------------------------------------