Dipole Moment of the HCN Molecule
1956; American Institute of Physics; Volume: 25; Issue: 2 Linguagem: Inglês
10.1063/1.1742857
ISSN1520-9032
Autores Tópico(s)Atomic and Molecular Physics
Resumoπ-electronic and σ-electronic energy levels of the HCN molecule are calculated by the LCAO method with full inclusion of configuration interaction. Slater atomic orbitals with effective charge Z=3.180 for the carbon atom and 3.850 for the nitrogen atom are employed. The C–H distance is assumed to be 1.09 A and the C–N distance 1.15 A. The value 2.664 Debye units is obtained for the dipole moment of the molecule in the ground state, while the experimental value is 2.766 Debye units.
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