APPLICATION OFABINITIO MOLECULAR-ORBITAL CALCULATIONS TO THE STRUCTURAL OF AMINOMETHANEPHOSPHINE
DOI:
https://doi.org/10.37376/1571-000-047-007Keywords:
Ab initio, molecular geometry, total energy calculationsAbstract
Ab initio RHF/3-21G molecular-orbital calculations have been performed on Amionmethane phosphine as bidentate ligand. The results give a value of -434.24014 kJ/mol for total energy, 14.60768 eV for HOMO/LUMO gap and 4.9640 for LUMO energy. The calculat ions also predicate the symmetry point group and dipole moment (D) of molecule which were C1 and 2.0911 respectively. However, the angles and bond length were calculated as well. The charges and ionization energy for molecules were calculated; the results give a values of 1st ;9.645, 2nd ;15.24 and 3rd ; 23.26 eV.
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