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Ab initio theoretical study of dipole-bound anions of molecular complexes: (HF)<sub>3</sub><sup>-</sup> and (HF)<sub>4</sub><sup>-</sup> anions
Ab initio calculations have been performed to determine structures and vertical electron detachment energy (VDE) of the hydrogen fluoride trimer and tetramer anions, (HF)3-" align="middle"/> and (HF)4...
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The triatomic Eckart-frame kinetic energy operator in bond coordinates
We present an exact Eckart-embedded kinetic energy operator in bond coordinates for triatomic molecules. The kinetic energy operator is derived from the general equations of J. Chem. Phys. 107, 2813 (...

Protonated hydrogen clusters

J. Chem. Phys. 107, 9482 (1997); doi:10.1063/1.475245

Issue Date: 8 December 1997

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I. Stich
JRCAT, Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan

D. Marx and M. Parrinello
Max-Planck-Institut für Festkörperforschung, Heisenbergstr. 1, 70569 Stuttgart, Germany

K. Terakura
NAIR, Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan
CREST, Japan Science and Technology Corporation (JST), Kawaguchi, Saitama 332, Japan
The effect of protonation of pure hydrogen clusters is investigated at low temperature using a combination of path integral simulations and first-principles density functional electronic structure calculations. These odd n H<sub>n</sub><sup>+</sup> clusters are shown to lose the quantum-liquid properties of their unprotonated counterparts. The added proton gets trapped as a very localized and strongly bound H<sub>3</sub><sup> + </sup> impurity in the cluster core, surrounded by stable shells of more spatially delocalized solvating H2 molecules. The clusters are frozen with respect to the translational degrees of freedom, while the H2 ligands undergo large-amplitude rotations. The rotational delocalization is found to increase in successive solvation shells. The combination of translational rigidity and rotational floppiness, which is akin to plastic behavior in crystals, is a quantum induced phenomenon absent in the classical approximation for the nuclei. ©1997 American Institute of Physics.
History: Received 14 July 1997; accepted 8 September 1997
Permalink: http://link.aip.org/link/?JCPSA6/107/9482/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Spectroscopy and geometrical structure of clusters
  • 82.30.Nr
    Physical Chemistry Specific chemical reactions; reaction mechanisms Association, addition, insertion, cluster formation, hydrogen bonding
  • 31.15.Ew
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory
  • YEAR: 1996-97

PUBLICATION DATA

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

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