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A simplified model of oligosilane ionization energies

J. Chem. Phys. 94, 6064 (1991); doi:10.1063/1.460445

Issue Date: 1 May 1991

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Ab initio electron propagator calculations with effective core potentials on Si and a double zeta basis produce accurate vertical ionization energies and Feynman–Dyson amplitudes (FDA's) for oligosilanes. The calculations determine variations in ionization energies and ground state total energies with respect to bond angle and dihedral angle distortions and obtain excellent agreement with photoelectron spectra and with previous all-electron calculations with larger basis sets. Second order, diagonal self energies contain the bulk of the relaxation and correlation effects. FDA's accompanying the ionization energies are built from Si–Si bond functions. Phase relationships between neighboring bond functions determine how bond angles affect the ionization energies of Si3H8. The variation of ionization energies with respect to dihedral angles in the Si backbones of Si4H10 and Si5H12 depends on phase relationships between first non-neighbor bond functions. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 2 November 1990; accepted 23 January 1991
Permalink: http://link.aip.org/link/?JCPSA6/94/6064/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 35.20.Vf
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 1990-91

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0021-9606 (print)   1089-7690 (online)
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