Acetic acid, ground state ----------------------------------------- Fit frequencies(1) or differences(2) = 1 spin of nucleus 1 (units of 1/2) = 0 spin of nucleus 2 (units of 1/2) = 0 Number of iterations = 5 Excess in F and J over value in data = 2 Dump options (0,1,2) = 0 Freq. contributions options (0,1,2) = 0 Number of transitions =116 ----------------------------------------- A = 0 11415.3202487680628 B = 0 9477.6842682099486 C = 0 5326.3356477015458 DJ = 0 0.00438976485963026970 DJK = 0 0.0099109983413897765 DK = 0 0.1389979213908613398 dJ = 0 0.0017789930422751005 dK = 0 0.0042597731013488249 HJ = 0 0.000000000000 HJK = 0 0.000000000000 HKJ = 0 0.000000000000 HK = 0 0.000000000000 hJ = 0 0.000000000000 hJK = 0 0.000000000000 hK = 0 0.000000000000 LKKJ = 0 0.000000000000 I1: X.aa = 0 0.000000000000 I1: Xbb-Xcc = 0 0.000000000000 I1: Xab = 0 0.000000000000 I2: X.aa = 0 0.000000000000 I2: Xbb-Xcc = 0 0.000000000000 I2: Xab = 0 0.000000000000 I1: Maa = 0 0.000000000000 I1: Mbb-Mcc = 0 0.000000000000 I1: Trace(M) = 0 0.000000000000 I2: Maa = 0 0.000000000000 I2: Mbb-Mcc = 0 0.000000000000 I2: Trace(M) = 0 0.000000000000 Daa = 0 0.000000000000 Dbb-Dcc = 0 0.000000000000 Dba = 0 0.000000000000 mu.a = 1 0.86 mu.b = 1 1.43 mu.c = 0 .0 d = 0 26.95 k = 0 0.00000000 ! ! a.R-type ! 1 0 1 0 0 0 2 0 0 0 14804.0020 0. 1 1 0 1 0 0 0 2 0 0 0 14804.2634 3750.9 1 1 0 1 0 0 0 2 0 0 0 14804.4932 5174.6 1 1 0 1 0 0 0 2 0 0 0 14804.8172 6664.3 1 1 0 1 0 0 0 2 0 0 0 14805.0578 7587.8 1 1 0 1 0 0 0 2 0 0 0 14805.3170 8476.7 1 1 0 1 0 0 0 2 0 0 0 14805.5770 9272.7 1 1 0 1 0 0 0 2 0 0 0 14805.7361 9728.2 1 ! ! b.R-type ! 1 1 1 0 0 0 2 0 0 0 16741.4952 0. 1 1 1 1 0 0 0 2 0 0 0 16741.8640 3750.9 1 1 1 1 0 0 0 2 0 0 0 16742.1946 5174.6 1 1 1 1 0 0 0 2 0 0 0 16742.6564 6664.3 1 1 1 1 0 0 0 2 0 0 0 16742.9998 7587.8 1 1 1 1 0 0 0 2 0 0 0 16743.3723 8476.7 1 1 1 1 0 0 0 2 0 0 0 16743.7426 9272.7 1 1 1 1 0 0 0 2 0 0 0 16743.9681 9728.2 1 end !-------------------------------------------------------------------------------- ! Estimated uncertainty in the acetic acid electrical dipole moment ! accounting for uncertainty in Stark elecrode separation ! (fit to differences) ! Distance between Mu.a Mu.b Standard deviation electrodes of fit d=26.97 cm 0.86400(43) 1.43540(30) 0.001209 (MHz) d=26.95 cm 0.86336(43) 1.43434(30) 0.001209 (MHz) d=26.93 cm 0.86272(43) 1.43327(30) 0.001209 (MHz) Delta + 0.00064 + 0.00106 - 0.00064 - 0.00107 sqrt(Delta*Delta+dev*dev)= +- 0.00077 +- 0.00111 !-------------------------------------------------------------------------------- ! Estimated uncertainty in the acetic acid electrical dipole moment ! accounting for uncertainty in Stark elecrode separation ! (fit to frequencies) ! Distance between Mu.a Mu.b Standard deviation the electrodes of fit d=26.95 cm 0.86307(41) 1.43445(28) 0.001137 (MHz) 26.93 0.86243(41) 1.43338(28) 0.001137 Delta 0.00064 0.00107 Final 0.86307(76) 1.43445(111) total 1.67408(103) rounded 0.8631(8) 1,4345(11) 1.6741(10) !-------------------------------------------------------------------------------- Stark lobe prediction: 1 0 1 0 0 0 2 0 0 0 14804.0020 0. 12000.0 2 20 ,,, 1 1 1 0 0 0 2 0 0 0 16741.4952 0. 12000.0 2 20 ,,,