Electronic structures and photoelectron spectra of Si sup minus sub 3 and Si sup minus sub 4

Journal Article · Sat Feb 01 04:00:00 EST 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.462062· OSTI ID:5105395

McMichael Rohlfing, C ^[1]; Raghavachari, K ^[2]

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1. Theoretical Division, Sandia National Laboratories, Livermore, California 94551-0969 (United States)
2. AT T Bell Laboratories, Murray Hill, New Jersey 07974 (United States)

Vibrationally resolved photoelectron spectra of Si{sup {minus}}{sub 3} and Si{sup {minus}}{sub 4}, recently reported by Kitsopoulos, Chick, Weaver, and Neumark, are interpreted using {ital ab} {ital initio} quantum chemical calculations of the ground and excited electronic states of the corresponding neutral clusters. The calculated electron affinities as well as the low-lying excitation energies agree within 0.1--0.2 eV of the experimental values, thus confirming the theoretically predicted structures of neutral and anionic Si{sub 3} and Si{sub 4} reported previously.

• OSTI ID: 5105395
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 96:3; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
AFFINITY
ANIONS
CHARGED PARTICLES
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EXCITED STATES
GROUND STATES
ION PAIRS
IONS
MOLECULAR IONS
MOLECULAR STRUCTURE
PHOTOELECTRON SPECTROSCOPY
RESOLUTION
SEMIMETALS
SILICON
SILICON IONS
SPECTROSCOPY
VIBRATIONAL STATES