volume 60, issue 4, P1268-1274 1974
DOI: 10.1063/1.1681191
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Abstract: Calculations on acetylene 2II. and 2IIg ions and the ll;g neutral ground state using a series of wavefunctions with increasing basis set size converge to an estimated Hartree-Fock vertical ionization energy near 10.0 eV and an estimated Hartree-Fock vertical electron affinity near -4.2 eV. The calculations reveal that the near-Hartree-Fock u orbitals change strongly with the state of ionization leading to u-electron energy errors (for transferring ground state u orbitals to the ions) of -4.5 eV for the cation…

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