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Int. J. Mol. Sci. 2003, 4(3), 143-157; doi:10.3390/i4030143
Article

The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results

1,*  and 2
Received: 12 September 2002; Accepted: 10 December 2002 / Published: 25 February 2003
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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 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.
Keywords: Spin–spin coupling constants; density-functional theory; Karplus curve Spin–spin coupling constants; density-functional theory; Karplus curve
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MDPI and ACS Style

Pecul, M.; Helgaker, T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results. Int. J. Mol. Sci. 2003, 4, 143-157.

AMA Style

Pecul M, Helgaker T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results. International Journal of Molecular Sciences. 2003; 4(3):143-157.

Chicago/Turabian Style

Pecul, Magdalena; Helgaker, Trygve. 2003. "The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results." Int. J. Mol. Sci. 4, no. 3: 143-157.



Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert