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• W2068173757 abstract "Abstract Hartree-Fock LCAO MO calculations for N2O4 have been performed in a basis of symmetry orbitals formed from a minimal Slater basis set. Effects of rounding and truncation errors were minimized by the use of the symmetry basis, which also allowed the order or tilling of molecular orbitals to be specified independently of orbital energies. Convergence difficulties were overcome by combined use of the conjugate gradients method and Roothaan's iterative procedure; the method of steepest descents was less effective than either of these. Multicentre ‘non-NDDO’ two-electron integrals were evaluated by the gaussian expansion technique. The wavefunction obtained for the lowest state is NN antibonding, largely as a result of the filling of the 6b1u antibonding sigma orbital in preference to the 6ag bonding sigma orbital. There is only a small amount of NN pi-bonding. A bond energy analysis shows that the lowest state is markedly stabilized by NNO three-centre interactions." @default.
• W2068173757 created "2016-06-24" @default.
• W2068173757 creator A5005785352 @default.
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• W2068173757 date "1974-03-01" @default.
• W2068173757 modified "2023-09-27" @default.
• W2068173757 title "Molecular orbital studies of dinitrogen tetroxide and related molecules" @default.
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• W2068173757 doi "https://doi.org/10.1016/0301-0104(74)87011-4" @default.
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