The dependence of the deuteron quadrupole coupling constant, diamagnetic shielding, and diamagnetic susceptibility of methane on internuclear distance

Abstract

LCAO-MO SCF wavefunctions have been generated for the methane molecule using a basis set of atomic SCF orbitals. The carbon-hydrogen bondlength and hydrogen orbital exponent were both optimized. Deuteron quadrupole coupling constants have been calculated which are in moderate agreement with a recently reported experimental value. A comparison is made with similar calculations on the ammonium ion where the charge cloud is much more contracted. The energy and diamagnetic susceptibility of the molecule together with the average diamagnetic shielding of the proton are presented for each wavefunction.