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

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Volume 507 / No 1 (November III 2009)

A&A, 507 1 (2009) 347-354

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Table 2:

Computed nuclear spin-rotation constants C_I (kHz) for DCO⁺, HN¹³C, and DNC^a.
Computational level	DCO⁺	HN¹³C			DNC
	D	H	N	C	D	N
CCSD(T)/cc-pCVTZ	-0.701	-4.551	22.954	6.194	-0.611	5.417
CCSD(T)/cc-pCVQZ	-0.695	-4.505	23.345	6.292	-0.605	5.502
CCSD(T)/cc-pCV5Z	-0.693	-4.486	23.471	6.330	-0.602	5.536
CCSD(T)/aug-cc-pVTZ	-0.700	-4.575	22.878	6.200	-0.614	5.423
CCSD(T)/aug-cc-pVQZ	-0.695	-4.510	23.318	6.295	-0.605	5.505
CCSD(T)/aug-cc-pV5Z	-0.693	-4.486	23.456	6.331	-0.602	5.537

^a The calculations have been performed at geometries obtained at the CCSD(T)/cc-pCVQZ level of theory (DCO⁺: $r({\rm CO}) = 1.10639$ Å,
$r({\rm HC}) = 1.09236$ Å; HN¹³C, DNC: $r({\rm NC}) = 1.16927$ Å, $r({\rm HN}) = 0.99526$ Å).

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