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The H<sup> + </sup><sub>5</sub> potential energy hypersurface: Characterization of ten distinct energetically low-lying stationary points

J. Chem. Phys. 86, 5072 (1987); doi:10.1063/1.452650

Issue Date: 1 May 1987

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Yukio Yamaguchi, Jeffrey F. Gaw, Richard B. Remington, and Henry F. Schaefer III
Department of Chemistry and Lawrence Berkeley Laborary, University of California, Berkeley, California 94720
Ab initio molecular electronic structure theory has been used in an attempt to characterize the low-lying stationary points on the H<sup> + </sup><sub>5</sub> potential energy hypersurface. Three distinct levels of theory have been used: the self-consistent-field (SCF) method, configuration interaction (CI) including all single and double excitations, and full configuration interaction. Four different basis sets were used: double zeta (DZ), double zeta plus polarization (DZP), an extended basis set designated H (6s2p/4s2p), and a second extended basis set designated H (8s3p/6s3p). The higher levels of theory are in agreement that the only minimum for H<sup> + </sup><sub>5</sub> is a C2v structure, with three other stationary points (of D2d, C2v, and D2h symmetries) lying less than 1 kcal/mol higher in energy. The predicted dissociation energy D0 is 5.5 kcal/mol, which is estimated to be about 1 kcal/mol less than the exact D0. Furthermore, there are six other stationary points lying less than 8 kcal/mol above the minimum. Vibrational frequencies, dipole moments, and infrared intensities for each of the ten stationary points have been predicted at several different levels of theory. From the perspective of quantum chemistry, the H<sup> + </sup><sub>5</sub> system is very attractive as a candidate for the study of the vibrational dynamics of weakly bound systems. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 13 November 1986; accepted 13 January 1987
Permalink: http://link.aip.org/link/?JCPSA6/86/5072/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.70.Fn
    Electronic structure of atoms and molecules: theory Effects of molecular interactions on electronic structure Potential energy surfaces for chemical reactions and collisions
  • 31.20.Ej
    Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio LCAO and SCF calculations
  • 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.
  • YEAR: 1987

PUBLICATION DATA

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

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