Magnetizability (chi) and carbon-13 shielding (sigma) surfaces have been calculated for the methane molecule using a Hartree-Fock wave-function. Correlation corrections to the diamagnetic parts of the surfaces have been calculated using a CAS SCF wavefunction. The results show that the properties are very sensitive to bond stretching with chi| increasing and sigma decreasing with increasing bond length. They are less sensitive to change of interbond angle. The surfaces are given in terms of the coefficients of Taylor series expansions about equilibrium geometry with respect to both symmetry coordinates and valence coordinates.
Magnetizability and carbon-13-shielding surfaces for the methane molecule / Lazzeretti, Paolo; R., Zanasi; A. J., Sadlej; W. T., Raynes. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 62:(1987), pp. 605-616.
Magnetizability and carbon-13-shielding surfaces for the methane molecule
LAZZERETTI, Paolo;
1987
Abstract
Magnetizability (chi) and carbon-13 shielding (sigma) surfaces have been calculated for the methane molecule using a Hartree-Fock wave-function. Correlation corrections to the diamagnetic parts of the surfaces have been calculated using a CAS SCF wavefunction. The results show that the properties are very sensitive to bond stretching with chi| increasing and sigma decreasing with increasing bond length. They are less sensitive to change of interbond angle. The surfaces are given in terms of the coefficients of Taylor series expansions about equilibrium geometry with respect to both symmetry coordinates and valence coordinates.Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris