Hyperfine structure in the J = 1–0 transitions of DCO+, DNC, and HN13C: astronomical observations and quantum-chemical calculations

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Table 1:

Computed quadrupole-coupling constants *eQq* (kHz) for DCO⁺, HN¹³C, and DNC^a.
Computational level	DCO⁺	HN¹³C	DNC
	D	N	D	N
CCSD/cc-pCVDZ			308.6	1009.5
CCSD(T)/cc-pCVDZ			309.3	1021.4
CCSDT/cc-pCVDZ			309.3	1029.1
CCSDTQ/cc-pCVDZ			309.2	1033.2
CCSD(T)/cc-pCVTZ			290.8	431.9
CCSD(T)/cc-pCVQZ	159.2	341.6	279.8	341.6
CCSD(T)/cc-pCVQZ + vib	153.6	294.8	259.1	325.2
CCSD(T)/cc-pCV5Z	162.2	325.5	278.3	325.5
CCSD(T)/cc-pCV5Z + vib	156.0	279.5	257.6	309.6

^a All calculations have been performed at geometries obtained at the same computational level.

Source LaTeX | All tables | In the text

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