____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 30.VII.2007 Zbigniew KISIEL ------------------------------------------------------------------------------ Acetone, ground state ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 11 Lines read in 11 Lines fitted ---> 1 field free and 10 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 Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 ! ! b.R-type ! ! delta.M=0 ! 1. 1 1 1 0 0 0 2 0 0 0 0.0 15096.33140 -0.00102 15096.3324 0.0000 0.00 2. 1 1 1 0 0 0 2 0 0 0 2601.1 15097.03550 0.00077 15097.0347 96.5158 9315.29 3. 1 1 1 0 0 0 2 0 0 0 3548.0 15097.64130 0.00219 15097.6391 131.6512 17332.04 4. 1 1 1 0 0 0 2 0 0 0 4628.5 15098.55940 0.00332 15098.5561 171.7440 29495.99 5. 1 1 1 0 0 0 2 0 0 0 5263.3 15099.20910 0.00132 15099.2078 195.2987 38141.58 6. 1 1 1 0 0 0 2 0 0 0 6570.2 15100.81530 0.00260 15100.8127 243.7922 59434.64 7. 1 1 1 0 0 0 2 0 0 0 7631.4 15102.37560 -0.00089 15102.3765 283.1688 80184.59 8. 1 1 1 0 0 0 2 0 0 0 8483.3 15103.79760 -0.00319 15103.8008 314.7792 99085.96 ! ! delta.M=1 ! 9. 1 1 1 0 0 0 2 2 0 0 2601.1 15096.63660 0.00187 15096.6347 96.5158 9315.29 10. 1 1 1 0 0 0 2 2 0 0 3548.0 15096.89670 0.00183 15096.8949 131.6512 17332.04 11. 1 1 1 0 0 0 2 2 0 0 4628.5 15097.29100 0.00143 15097.2896 171.7440 29495.99 Standard deviation = 0.002141 Weighted deviation = 0.002141 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.b = 2.934501071 +- 0.000276464 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 10186.245123083555881 1:Xab /MHz 0. B /MHz 8519.949254406583349 1:XJ.a/kHz 0. C /MHz 4910.125297245983347 1:XK.a/kHz 0. DJ /kHz 5.425320184899241 1:XJbc/kHz 0. DJK /kHz 10.518382159451796 1:Ma /MHz 0. DK /kHz 20.337497668775316 1:Mb-c/MHz 0. dJ /kHz 2.325439525038334 1:Tr /MHz 0. dK /kHz 7.888736189221331 1:Xd /kHz 0. HJ / Hz 0. HJK / Hz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 0. hK / Hz 0. Mu.b /D 2.93450(27) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0. d /cm 26.949999999999999 1:Xb-c/MHz 0. k /cm 0. ------------------------------------------------------------------------------