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Ab initio study of boron, nitrogen, and boron–nitrogen clusters. I. Isomers and thermochemistry of B3, B2N, BN2, and N3
For a number of different structures and states of B3, B2N, BN2, and N3, optimum geometries and harmonic spectra were obtained at the HF/6-31G* level. The relative stability of the isomers was determi...
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The electric dipole moment of ArH+. Disagreement between theory and experiment

J. Chem. Phys. 90, 6486 (1989); doi:10.1063/1.456314

Issue Date: 1 June 1989

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Jan Geertsen
Department of Chemistry, Odense University, DK-5230 Odense M, Denmark

Gustavo E. Scuseria
Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602
The experimentally determined dipole moment of the ArH+ molecular ion (1.4 D, 1.59 D) is in considerable disagreement with previous ab initio calculations (2.2 D). In this work we present further theoretical evidence strongly supporting a dipole moment of 2.1±0.1 D. We have carried out an extensive basis set study and calculated the dipole moment using the coupled cluster analytical energy gradient and polarization propagator techniques. Based on a theoretical determination of the equilibrium rotational g factors for ArH+ and ArD+ we conclude that the extrapolation of the experimentally determined g factors to their equilibrium values is the main source of the discrepancy between theory and experiment. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 12 January 1988; accepted 3 March 1989
Permalink: http://link.aip.org/link/?JCPSA6/90/6486/1
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KEYWORDS and PACS

Keywords
PACS
  • 35.20.My
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • YEAR: 1988-89

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