____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 23.VII.2000 Zbigniew KISIEL ------------------------------------------------------------------------------ methyl iodide, ground state, K=0, Zolandz et al JMS 160,351-358(1993) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 17 Lines read in 14 Lines are to be used in the fit 1 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. 1 0 1 0 0 0 7 1 5 1 .0 15100.74850 .00209-- 15100.7464 .0000 .00 2. 1 0 1 0 0 0 7 1 5 1 49.9 15100.78300 -.00822 15100.7912 49.9060 2490.61 3. 1 0 1 0 0 0 7 1 5 1 99.8 15100.90200 -.02350 15100.9255 99.7790 9955.85 4. 1 0 1 0 0 0 7 5 5 5 199.8 15101.33500 .00111 15101.3339 199.7530 39901.26 5. 1 0 1 0 0 0 7 5 5 5 299.5 15102.06400 -.00380 15102.0678 299.5390 89723.61 6. 1 0 1 0 0 0 7 1 5 1 29.9 15100.75800 -.00454 15100.7625 29.9390 896.34 7. 1 0 1 0 0 0 7 1 5 1 69.9 15100.82200 -.01224 15100.8342 69.8720 4882.10 8. 1 0 1 0 0 0 3 1 5 1 .0 15275.89440 .00120-- 15275.8932 .0000 .00 9. 1 0 1 0 0 0 3 1 5 1 29.9 15275.90400 -.00313 15275.9071 29.9370 896.22 10. 1 0 1 0 0 0 3 1 5 1 49.9 15275.92900 -.00290 15275.9319 49.9060 2490.61 11. 1 0 1 0 0 0 3 1 5 1 69.9 15275.96500 -.00405 15275.9691 69.8720 4882.10 12. 1 0 1 0 0 0 3 1 5 1 99.8 15276.04000 -.00789 15276.0479 99.7780 9955.65 13. 1 0 1 0 0 0 3 1 5 1 199.8 15276.51200 -.00146 15276.5135 199.7600 39904.06 14. 1 0 1 0 0 0 3 3 5 3 199.8 15276.45200 .00193 15276.4501 199.7600 39904.06 15. 1 0 1 0 0 0 3 3 5 3 299.6 15277.15200 .00592 15277.1461 299.5600 89736.19 16. 1 0 1 0 0 0 3 1 5 1 299.6 15277.29200 .00299 15277.2890 299.5600 89736.19 17. 1 0 1 0 0 0 5 1 5 1 .0 14694.93010 .00032-- 14694.9298 .0000 .00 Standard deviation = .008560 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 1.637911568 +- .002500230 .000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 155094.63 1:Xab /MHz 0. B /MHz 7501.275744 1:XJ.a/kHz 0. C /MHz 7501.275744 1:XK.a/kHz 0. DJ /kHz 6.307543 1:XJbc/kHz 0. DJK /kHz 98.7688 1:Ma /MHz -0.017383 DK /kHz 2689.14 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.052223 dK /kHz 0. HJ / Hz -0.003452 HJK / Hz 0.05847 HKJ / Hz 4.617 HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 1.6379(25) hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -1934.1395 d /cm 1. 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz 967.069750000000 1:X.cc /MHz 967.069750000000 CORRELATION COEFFICIENTS: Mu.a Mu.a 1.0000 ------------------------------------------------------------------------------