Comparison of the experimental and theoretical values for spectroscopic parameters of HC5N, NC4N, and C5O at different levels of theory.
|B0(a) (MHz)||D(b) (MHz)||μ (D)||B0(a) (MHz)||D(b) (MHz)||B0(a) (MHz)||D(b) (MHz)||μ (D)|
|Experimental||1331.332687(20)||30.1090 (15) × 10−6||4.33 (c)||1336.68433(30)||31.44 (12) × 10−6||1366.84709(6)||35.05 (51) × 10−6|
|CCSD/cc-pVTZ||1324.75||27.0 × 10−6||4.32||1330.46||28.3 × 10−6||1365.27||26.4 × 10−6||4.36|
|MP2/cc-pVTZ||1320.44||26.8 × 10−6||4.35||1323.60||28.1 × 10−6||1350.69||25.9 × 10−6||4.49|
Rotational constants were corrected with the vibration-rotation interaction estimated at the MP2/cc-pVTZ level of theory (see text of Sect. B).
Centrifugal distortion constant was only calculated at CCSD/cc-pVTZ and MP2/cc-pVTZ levels of theory.
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