Nuclear magnetic isoscreening lines for O-O and O-H bonds: The second-order magnetic parameters of the H2O2 molecule

A variational method has been used with a basis of Gaussian atomic orbitals and an additive scheme based on localized molecular fragments to calculate the molar magnetic susceptibility and nuclear magnetic isoscreening line diagrams for O-O and O-H bonds, as well as and (for the protons) in the H₂O₂ molecule for the cis, trans, and twisted configurations. The molecular wave functions have been calculated by the INDO method and localized ones by the Edmiston-Rudenberg method, together with ab initio ₀ localized by Boys' method. It is found that and are substantially dependent on the bond lengths.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 4, pp. 482–487, July–August, 1986.