Abstract
LC(Hartree—Fock) AO MO SCF wavefunctions have been constructed for CH3NH2 and MO SCF wavefunctions beyond this level of approximation for H2O2. Analysis of these solutions along with wavefunctions determined previously for CH3CH3 and CH3OH makes possible several conclusions concerning the origin of rotational barriers: (1) Study of a sequence of molecules, including particularly those of low symmetry, is required for detailed understanding. (2) The origin may be found within the framework of the Hartree—Fock approximation. (3) Decomposition of the total energy into one- and two-electron components elucidates the barrier origin and provides a physical picture of the barrier mechanism as a delicate balance between the interactions of lone pairs, bonds, and protons.
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