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A complete basis set model chemistry. I. The total energies of closed-shell atoms and hydrides of the first-row elements
The major source of errror in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. A complete basis set model chemistry is defined to include corrections ...
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Theoretical study of excited singlet states of H<sup> + </sup><sub>3</sub> Potential surfaces and transition moments
Ab initio calculations of 13 singlet states of H + 3" align="middle"/> in C2v symmetry are reported. The diabatic correlation diagram linking the states at the ground state equilibrium D3h symmetry to...

Bonding and stabilities of small silicon clusters: A theoretical study of Si7–Si10

J. Chem. Phys. 89, 2219 (1988); doi:10.1063/1.455065

Issue Date: 15 August 1988

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Krishnan Raghavachari
AT&T Bell Laboratories, Murray Hill, New Jersey 07974

Celeste McMichael Rohlfing
Theoretical Division, Sandia National Laboratories, Livermore, California 94550
Ab initio calculations have been performed to study the structures and energies of intermediate-sized silicon clusters (Sin, n=7–10). All geometries have been optimized at the Hartree–Fock (HF) level of theory with the polarized 6-31G* basis set. The harmonic vibrational frequencies have been evaluated at the HF/6-31G* level of theory. Electron correlation effects have been included by means of fourth order Møller–Plesset perturbation theory. The most stable structure for Si7 is a pentagonal bipyramid and the lowest energy calculated structures for Si8–Si10 correspond to capped octahedral or prismatic geometrical arrangements. The evolution of the cluster geometries with increasing size is discussed. Clusters containing four, six, seven, and ten atoms have been identified as ``magic numbers'' for small silicon clusters, both theoretically and experimentally. The hybridization and bonding in small silicon clusters is discussed. Our results are used to interpret the recent photoelectron spectra of negative silicon cluster ions. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 18 February 1988; accepted 28 April 1988
Permalink: http://link.aip.org/link/?JCPSA6/89/2219/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • 35.20.Gs
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Bond strengths, dissociation energies, hydrogen bonding, etc.
  • 33.60.Cv
    Molecular spectra and interactions of molecules with photons Photoelectron spectra Ultraviolet and vacuum ultraviolet photoelectron spectra
  • YEAR: 1988

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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