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…
scite is a Brooklyn-based startup that helps researchers better discover and evaluate scientific articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by researchers from dozens of countries and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.