ABINITIO CALCULATION OF EFFECTIVE VALENCE SHELL HAMILTONIAN OF CARBON - SIMULTANEOUS TREATMENT OF NEUTRAL AND ION STATES Academic Article

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.

authors

• Yeager, Danny

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, DL||SUN, H||FREED, KF||HERMAN, MF

publication date

• January 1978

publisher

• Elsevier  Publisher

published in

• CHEMICAL PHYSICS LETTERS  Journal

Digital Object Identifier (DOI)

• 10.1016/0009-2614(78)85305-6

start page

• 490

end page

• 495

volume

• 57

issue

• 4

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2F0009-2614%2878%2985305-6