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

โœ Scribed by Danny L. Yeager; Hosung Sun; Karl F. Freed; Michael F. Herman

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
558 KB
Volume
57
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

7he n = 2 effecthe valence shell hamiltonian, %", of carbon is evahated through second order using 3P Hartree-Fock orbit&s (5s4p) with added d functions to provide resuIts within a few percent of the spd convergence limits. The c&u-I&xl%?' is employed to evaluate then = 2 valence states of C, C, C'. @*and C'*with an avenge deviation of the 21 excitation energies, ionization potentials and electron affiity from experimental values of 0.32 eV. Three-electron parts of SKY contriiute substanlialiy to a number of these excitation energies_ * Research supported, in part, by NSF Grant CHE 77-24652. ** "&mille and Heury Dreyfus Foundation Fellow. * NSF Graduate a& McCormick Fellow.

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