Electronic Wavefunction for the Ground State of Methane
1963; American Institute of Physics; Volume: 39; Issue: 6 Linguagem: Inglês
10.1063/1.1734482
ISSN1520-9032
Autores Tópico(s)Molecular Spectroscopy and Structure
ResumoA single determinant wavefunction for the ground state of the methane molecule is constructed from molecular orbitals which are expressed as linear combinations of Slater orbitals centered on the carbon and hydrogen nuclei. The coefficients of the atomic orbitals in these expansions are determined by the LCAO—SCF procedure. The total molecular energy obtained is —39.86 a.u. The electronic charge density is plotted in a plane containing the carbon nucleus and two hydrogen nuclei.
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