Table 1
Spectroscopic constants of in the ground vibronic state and the
dyad.
Parameter | Calculated(a) | Measured(b) |
---|---|---|
v+ = 0 | ||
B | 9.3744217(2) | 9.36123(15) |
C | 4.611433(3) | 4.615768(49) |
DJ × 103 | 0.7543(2) | 0.7263(17) |
DJK × 103 | −1.3595(5) | −1.3072(25) |
DK × 103 | 0.6506(4) | 0.6296(44) |
HJ × 103 | −0.189(63) | |
Fit rms | 4. × 10−6 | |
![]() |
||
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[1405.72390] | 1405.743(58) |
B | 9.35850(9) | 9.3489(28) |
C | 4.63516(12) | 4.6340(19) |
DJ × 103 | [0.75425] | 0.398(28) |
DJK × 103 | [−1.35945] | −0.720(53) |
DK × 103 | [0.65058] | 0.375(33) |
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||
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[1394.97609] | 1395.238(39) |
B | 9.46055(7) | 9.4488(22) |
C | 4.56755(9) | 4.57126(76) |
ζ4 | −0.10817(2) | −0.10295(44) |
DJ × 103 | [0.75425] | 0.809(24) |
DJK × 103 | [−1.35945] | −1.370(46) |
DK × 103 | [0.65058] | 0.616(25) |
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||
Fab | −8.96069(19) | −8.9070(21) |
Fab,c | 0.02178(3) | 0.02232(20) |
(Fab)J ×103 | 1.75(2) | [0] |
(Fab)K ×103 | −1.38(2) | [0] |
Fit rms | 5. × 10−4 | 0.064(c) |
All values are in cm−1 except that of ζ4, which is dimensionless. Parameters for are reported in Appendix C. (a)Calculated uncertainties (values in parentheses) reflect twice the standard parameter fit error. The
and
vibrational energies were fixed to the J = 0 pure vibrational energies. The DJ, DJK, and DK parameters for
and
were constrained to the calculated v+ = 0 values. (b)Errors on parameters (values in parentheses) are equal to 1σ. (c)Value for the combined fit.
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