Free Access

Table B.2.

Comparison of the experimental and theoretical values for spectroscopic parameters of HC5N, NC4N, and C5O at different levels of theory.

HC5N
NC4N (d)
C5O
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(T)-F12;core/CVTZ-F12 1330.19 4.88 1330.13 1365.56 3.04
CCSD(T)/aug-cc-pVTZ 1317.27 4.90 1322.36 1350.44 2.92
CCSD(T)/cc-pCVTZ 1318.29 4.33 1323.40 1351.38 4.01
CCSD(T)/cc-pVTZ 1317.73 4.33 1322.90 1349.51 3.99
CCSD/aug-cc-pVTZ 1324.51 4.84 1330.13 1365.85 4.38
CCSD/cc-pCVTZ 1325.30 4.32 1330.86 1366.78 4.34
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

Notes.

(a)

Rotational constants were corrected with the vibration-rotation interaction estimated at the MP2/cc-pVTZ level of theory (see text of Sect. B).

(b)

Centrifugal distortion constant was only calculated at CCSD/cc-pVTZ and MP2/cc-pVTZ levels of theory.

(d)

NC4N is a non-polar species.

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.