DFT and HF-DFT calculations of 14N quadrupole coupling constants in molecules
Document Type
Article
Publication Date
1-15-2000
Abstract
The efficacy of several DFT and HF-DFT methods for the calculation of 14N quadrupole coupling constants in molecules has been investigated. Valence triple-zeta quality Pople and Dunning correlation consistent type bases were used. Assessment of the different methods was made by linear regression analysis of the calculated efg's versus the experimental nqcc's. The HF-DFT methods were found superior to the DFT methods. The least residual standard deviation was obtained with the B3PW91/6-311 + G(df,pd) model. For 39 molecules containing 45 nitrogen sites, the standard deviation is 30 kHz (1.3%). Regarding the Dunning type aug-cc-pVTZ basis, it was found that the addition to nitrogen of core-valence correlation functions significantly improves the results. (C) 2000 Elsevier Science B.V.
Publication Title
Chemical Physics
First Page Number
57
Last Page Number
66
DOI
10.1016/S0301-0104(99)00342-0
Recommended Citation
Bailey, William C., "DFT and HF-DFT calculations of 14N quadrupole coupling constants in molecules" (2000). Kean Publications. 2767.
https://digitalcommons.kean.edu/keanpublications/2767