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First-order united atom perturbation theory calculations of very short-range interactions between rare gas atoms are reported. These should prove useful because many of the state-of-the-art potentials...
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Small Al clusters. I. The effect of basis set and correlation on the geometry of small Al clusters
The effect of basis set and correlation on the bond length and atomization energy of Al2 and Al4 are studied. For Al13 the effect of basis set improvements is investigated only at the SCF level. A lar...

Structure, stability, and fragmentation of small carbon clusters

J. Chem. Phys. 87, 2191 (1987); doi:10.1063/1.453145

Issue Date: 15 August 1987

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

J. S. Binkley
Sandia National Laboratories, Livermore, California 94550
Accurate ab initio calculations are performed to study the structures and energies of small carbon clusters (Cn, n=2–10). The effects of polarization functions and electron correlation are included in these calculations. Significant odd–even alternation is found in the nature of the cluster geometries with the odd-numbered clusters having linear structures and many of the even-numbered clusters preferring cyclic structures. Energetically, odd-numbered clusters (up to C7) are found to be more stable than the adjacent even-numbered clusters. Ionization potentials are calculated and used in conjunction with the cluster energies to explain the fragmentation behavior of small carbon cluster ions. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 27 August 1986; accepted 20 April 1987
Permalink: http://link.aip.org/link/?JCPSA6/87/2191/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 35.20.Gs
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Bond strengths, dissociation energies, hydrogen bonding, etc.
  • 35.20.Dp
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Interatomic distances and angles
  • YEAR: 1987

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