The published C-13 NMR spectra of C60 give an absolute carbon shielding of sigma = 43 ppm, i.e. 14 ppm less than for carbon in benzene. Extrapolation from ab initio coupled Hartree-Fock calculations with the origin of the vector potential at the nucleus gives sigma = 46 ppm as the basis-set limit. Minimal basis ab initio calculations on C70 predict greatest diamagnetic shielding at the equator and least near the poles of this spheroidal cluster, in good agreement with the experimental assignment of the C-13 NMR spectrum
Using London atomic orbitals and a recent parallel implementation of our second-order ab initio prop...
A distributed-origin coupled Hartree-Fock method is used to compute the current density induced in C...
The strongly diamagnetic character of an isolated molecule of C-60, predicted by several theoretical...
The published C-13 NMR spectra of C60 give an absolute carbon shielding of sigma = 43 ppm, i.e. 14 p...
The published C-13 NMR spectra of C60 give an absolute carbon shielding of sigma = 43 ppm, i.e. 14 p...
Extrapolation from ab initio coupled Hartree-Fock calculations is used to estimate the anisotropic C...
Electric and magnetic properties are calculated for C70 at the optimised geometry in the STO-3G basi...
Electric and magnetic properties are calculated for C70 at the optimised geometry in the STO-3G basi...
We report the use of large supercomputer resources to perform the first ab initio calculations on th...
THE magnetic susceptibility of C60 and the possibility of magnetic-field-induced π-electron ring cur...
In 1987, Elser and Haddon predicted a vanishingly small pi-electron contribution to the magnetic sus...
Using London atomic orbitals and a recent parallel implementation of our second-order ab initio prop...
A distributed-origin coupled Hartree-Fock method is used to compute the current density induced in C...
The strongly diamagnetic character of an isolated molecule of C-60, predicted by several theoretical...
The published C-13 NMR spectra of C60 give an absolute carbon shielding of sigma = 43 ppm, i.e. 14 p...
The published C-13 NMR spectra of C60 give an absolute carbon shielding of sigma = 43 ppm, i.e. 14 p...
Extrapolation from ab initio coupled Hartree-Fock calculations is used to estimate the anisotropic C...
Electric and magnetic properties are calculated for C70 at the optimised geometry in the STO-3G basi...
Electric and magnetic properties are calculated for C70 at the optimised geometry in the STO-3G basi...
We report the use of large supercomputer resources to perform the first ab initio calculations on th...
THE magnetic susceptibility of C60 and the possibility of magnetic-field-induced π-electron ring cur...
In 1987, Elser and Haddon predicted a vanishingly small pi-electron contribution to the magnetic sus...
Using London atomic orbitals and a recent parallel implementation of our second-order ab initio prop...
A distributed-origin coupled Hartree-Fock method is used to compute the current density induced in C...
The strongly diamagnetic character of an isolated molecule of C-60, predicted by several theoretical...