____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 30.VII.2007 Zbigniew KISIEL ------------------------------------------------------------------------------ Acetic acid, ground state ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 16 Lines read in 16 Lines fitted ---> 2 field free and 14 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 ! ! a.R-type ! 1. 1 0 1 0 0 0 2 0 0 0 0.0 14804.00200 -0.00036 14804.0024 0.0000 0.00 2. 1 0 1 0 0 0 2 0 0 0 3750.9 14804.26340 0.00325 14804.2601 139.1800 19371.06 3. 1 0 1 0 0 0 2 0 0 0 5174.6 14804.49320 0.00024 14804.4930 192.0074 36866.85 4. 1 0 1 0 0 0 2 0 0 0 6664.3 14804.81720 0.00115 14804.8160 247.2839 61149.31 5. 1 0 1 0 0 0 2 0 0 0 7587.8 14805.05780 0.00066 14805.0571 281.5510 79270.98 6. 1 0 1 0 0 0 2 0 0 0 8476.7 14805.31700 -0.00168 14805.3187 314.5343 98931.84 7. 1 0 1 0 0 0 2 0 0 0 9272.7 14805.57700 -0.00043 14805.5774 344.0705 118384.51 8. 1 0 1 0 0 0 2 0 0 0 9728.2 14805.73610 0.00017 14805.7359 360.9722 130300.91 ! ! b.R-type ! 9. 1 1 1 0 0 0 2 0 0 0 0.0 16741.49520 0.00005 16741.4952 0.0000 0.00 10. 1 1 1 0 0 0 2 0 0 0 3750.9 16741.86400 0.00118 16741.8628 139.1800 19371.06 11. 1 1 1 0 0 0 2 0 0 0 5174.6 16742.19460 -0.00030 16742.1949 192.0074 36866.85 12. 1 1 1 0 0 0 2 0 0 0 6664.3 16742.65640 0.00060 16742.6558 247.2839 61149.31 13. 1 1 1 0 0 0 2 0 0 0 7587.8 16742.99980 0.00003 16742.9998 281.5510 79270.98 14. 1 1 1 0 0 0 2 0 0 0 8476.7 16743.37230 -0.00065 16743.3730 314.5343 98931.84 15. 1 1 1 0 0 0 2 0 0 0 9272.7 16743.74260 0.00042 16743.7422 344.0705 118384.51 16. 1 1 1 0 0 0 2 0 0 0 9728.2 16743.96810 -0.00027 16743.9684 360.9722 130300.91 Standard deviation = 0.001137 Weighted deviation = 0.001137 ITERATION NO = 5 CONSTANTS, deviations and changes: Mu.a = 0.863070154 +- 0.000411908 0.000000000 Mu.b = 1.434449243 +- 0.000284789 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 11415.320248768062811 1:Xab /MHz 0. B /MHz 9477.684268209948641 1:XJ.a/kHz 0. C /MHz 5326.335647701545895 1:XK.a/kHz 0. DJ /kHz 4.389764859630269 1:XJbc/kHz 0. DJK /kHz 9.910998341389776 1:Ma /MHz 0. DK /kHz 138.997921390861336 1:Mb-c/MHz 0. dJ /kHz 1.778993042275100 1:Tr /MHz 0. dK /kHz 4.259773101348824 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 0.86307(41) hK / Hz 0. Mu.b /D 1.43444(28) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0. d /cm 26.949999999999999 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.7000 1.0000 ------------------------------------------------------------------------------