CALCULATION OF CLUSTER GEOMETRIES WITH THE HELP OF HELLMANN-FEYNMAN FORCES.

Jose Luis Martins; Jean Buttet; Roberto Car

doi:10.1002/bbpc.19840880312

CALCULATION OF CLUSTER GEOMETRIES WITH THE HELP OF HELLMANN-FEYNMAN FORCES.

Jose Luis Martins, Jean Buttet, Roberto Car

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Abstract

The equilibrium geometries of Na//n clusters are calculated by letting randomly generated clusters relax under the action of the Hellmann-Feynman forces. The authors find that clusters with five atoms or less have a planar structure whereas larger clusters have closely packed three-dimensional geometries. The claculated adiabatic ionization potentials are in good agreement with the experimental appearance potentials.

Original language	English (US)
Pages (from-to)	239-240
Number of pages	2
Journal	Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics
Volume	88
Issue number	3
DOIs	https://doi.org/10.1002/bbpc.19840880312
State	Published - Jan 1 1984

All Science Journal Classification (ASJC) codes

Chemical Engineering(all)

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10.1002/bbpc.19840880312

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title = "CALCULATION OF CLUSTER GEOMETRIES WITH THE HELP OF HELLMANN-FEYNMAN FORCES.",

abstract = "The equilibrium geometries of Na//n clusters are calculated by letting randomly generated clusters relax under the action of the Hellmann-Feynman forces. The authors find that clusters with five atoms or less have a planar structure whereas larger clusters have closely packed three-dimensional geometries. The claculated adiabatic ionization potentials are in good agreement with the experimental appearance potentials.",

author = "Martins, {Jose Luis} and Jean Buttet and Roberto Car",

year = "1984",

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doi = "10.1002/bbpc.19840880312",

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AU - Martins, Jose Luis

AU - Buttet, Jean

AU - Car, Roberto

PY - 1984/1/1

Y1 - 1984/1/1

N2 - The equilibrium geometries of Na//n clusters are calculated by letting randomly generated clusters relax under the action of the Hellmann-Feynman forces. The authors find that clusters with five atoms or less have a planar structure whereas larger clusters have closely packed three-dimensional geometries. The claculated adiabatic ionization potentials are in good agreement with the experimental appearance potentials.

AB - The equilibrium geometries of Na//n clusters are calculated by letting randomly generated clusters relax under the action of the Hellmann-Feynman forces. The authors find that clusters with five atoms or less have a planar structure whereas larger clusters have closely packed three-dimensional geometries. The claculated adiabatic ionization potentials are in good agreement with the experimental appearance potentials.

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JO - Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics

JF - Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics

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ER -

CALCULATION OF CLUSTER GEOMETRIES WITH THE HELP OF HELLMANN-FEYNMAN FORCES.

Abstract

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