Ab initio calculation of the effective valence shell hamiltonian of carbon: Simultaneous treatment of neutral and ion states Academic Article uri icon

abstract

  • The n = 2 effective valence shell hamiltonian, Hv, of carbon is evaluated through second order using 3P Hartree-Fock orbitals (5s4p) with added d functions to provide results within a few percent of the spd convergence limits. The calculated Hv is employed to evaluate the n = 2 valence states of C, C-, C+, C2+ and C3+ with an average deviation of the 21 excitation energies, ionization potentials and electron affinity from experimental values of 0.32 eV. Three-electron parts of Hv contribute substantially to a number of these excitation energies. 1978.

published proceedings

  • Chemical Physics Letters

author list (cited authors)

  • Yeager, D. L., Sun, H., Freed, K. F., & Herman, M. F.

citation count

  • 28

complete list of authors

  • Yeager, Danny L||Sun, Hosung||Freed, Karl F||Herman, Michael F

publication date

  • August 1978