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- W2040552208 abstract "Abstract Ab initio Hartree–Fock self consistent field and multiconfigurational self consistent field calculations have been carried out to study the dihedral angle dependence of the vicinal proton–proton coupling constant in an ethane molecule. The four contributions to 3 J HH , Fermi contact, spin dipolar, orbital paramagnetic and orbital diamagnetic, have been computed with five different basis sets, three of them rebuilt specifically to calculate coupling constants. The importance of the noncontact contributions is small and the correlation effect on these is practically null. The calculated Karplus equation reproduces the experimental equation for 3 J HH with a maximum deviation of 1.0 Hz when the proton–proton torsional angle is 180°. Our best average 〈 3 J HH 〉 coupling constant calculated using the experimental geometry (7.77 Hz) is in good agreement with the experimental value (8.02 Hz)." @default.
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- W2040552208 date "1999-11-01" @default.
- W2040552208 modified "2023-09-26" @default.
- W2040552208 title "Vicinal proton–proton coupling constants: MCSCF ab initio calculations of ethane" @default.
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- W2040552208 doi "https://doi.org/10.1016/s0009-2614(99)01099-4" @default.
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