Carbon-proton 1J and proton-proton 2J spin-spin coupling surfaces for the methane molecule have been calculated using a Hartree-Fock wavefunction. The dependences of all four contributions#8212Fermi contact, spin-dipolar, orbital paramagnetic and orbital diamagnetic upon a set of four internal symmetry coordinates are presented. All first order derivatives and many of the second order derivatives of both surfaces have been obtained. The principal feature of the results is the very great dependence of the magnitudes (and often the signs) of the contributions upon the molecular geometry.

Carbon-proton and proton-proton spin-spin coupling surfaces for the methane molecule / Lazzeretti, Paolo; R., Zanasi; W. T., Raynes. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 66:(1989), pp. 831-846.

Carbon-proton and proton-proton spin-spin coupling surfaces for the methane molecule

LAZZERETTI, Paolo;
1989

Abstract

Carbon-proton 1J and proton-proton 2J spin-spin coupling surfaces for the methane molecule have been calculated using a Hartree-Fock wavefunction. The dependences of all four contributions#8212Fermi contact, spin-dipolar, orbital paramagnetic and orbital diamagnetic upon a set of four internal symmetry coordinates are presented. All first order derivatives and many of the second order derivatives of both surfaces have been obtained. The principal feature of the results is the very great dependence of the magnitudes (and often the signs) of the contributions upon the molecular geometry.
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831
846
Carbon-proton and proton-proton spin-spin coupling surfaces for the methane molecule / Lazzeretti, Paolo; R., Zanasi; W. T., Raynes. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 66:(1989), pp. 831-846.
Lazzeretti, Paolo; R., Zanasi; W. T., Raynes
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454602
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