The reliability of density-functional theory in predicting nuclear quadrupole resonance (NQR) frequencies and nuclear quadrupole coupling constants was tested for a series of straight-chain chloroalkenes (vinyl chloride, 2-chloropropane, cis- and trans-1-chloropropene, cis-dichloroethylene, and tetrachloroethylene). The calculations were performed using the linear combination of Gaussian-type orbitals local-spin-density method and the generalized gradient approximation. The calculated NQR frequencies are in good agreement with experimental data. Less satisfactory agreement is found in the prediction of quadrupole coupling constants. The results show that the calculated NQR frequencies and nuclear quadrupole coupling constants can be used to study the electron distribution in molecular systems. © 1996 The American Physical Society.

• Received 29 September 1995

DOI:https://doi.org/10.1103/PhysRevA.53.3865