Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (1)

Search Parameters:
Authors = Trygve Helgaker

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
15 pages, 114 KiB  
Article
The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results
by Magdalena Pecul and Trygve Helgaker
Int. J. Mol. Sci. 2003, 4(3), 143-157; https://doi.org/10.3390/i4030143 - 25 Feb 2003
Cited by 46 | Viewed by 11876
Abstract
The spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using density-functional theory (DFT), coupled-cluster singlesand-doubles (CCSD) theory, and multiconfigurational self-consistent field (MCSCF) theory so as to benchmark the performance of DFT against high-level ab initio methods and experimental data. For [...] Read more.
The spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using density-functional theory (DFT), coupled-cluster singlesand-doubles (CCSD) theory, and multiconfigurational self-consistent field (MCSCF) theory so as to benchmark the performance of DFT against high-level ab initio methods and experimental data. For each molecule, the Karplus curve has been evaluated at the three computational levels. The comparisons with ab initio methods indicate that DFT reproduces the 1J(CH), 1J(CC), and 1J(NH) one-bond couplings well but is less accurate for 1J(CN), 1J(OH), and 1J(CO). While DFT performs well for the geminal couplings 2J(HH) and 2J(CH), it tends to overestimate the vicinal 3J(HH) couplings slightly although it is sufficiently accurate for most purposes. Full article
Show Figures

Figure 1

Back to TopTop