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. Author manuscript; available in PMC: 2019 Sep 11.
Published in final edited form as: J Chem Phys. 2019 Aug 7;151(5):054312. doi: 10.1063/1.5110670

Table 3.

Theoretical and experimental spectroscopic constants for the LiCCCN and NaCCCN isomers.

Parameter LiCCCN NaCCCN
Theoretical Experimental Theoretical Experimental
B /MHz 2581.6a            2579.348998(74)f      1343.3a         1321.094334 (28)
D / kHz            0.1931b                 0.2350 (49)           0.0922b                0.1011(7)
eQq(Li/Na) / MHz            0.462c                 0.3603 (11)          -6.808c               -7.0497 (7)
eQq(N) / MHz           -4.064c                -3.9695(4)          -3.9748c               -3.8761 (5)
Rmsd / kHz                 0.7                0.9
Ne               58            122
a

Composite method including vibration-rotation interaction atMP2/aug-cc-pVTZ level

b

MP2/aug-cc-pVTZ level

c

CCSD/aug-cc-pVTZ level

e

Number of hyperfine components included in the fit.

f

Values in parentheses denote 1σ errors, applied to the last digit.

d

Root mean square of the fit.