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Representing molecular shape and interactions: A reduced intermolecular potential for copper phthalocyanine

J. Chem. Phys. 105, 4751 (1996); doi:10.1063/1.472801

Issue Date: 15 September 1996

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Da-Jiang Liu, Robin L. Blumberg Selinger, and John D. Weeks
Institute for Physical Science and Technology, and Department of Chemistry, University of Maryland, College Park, Maryland 20742
The potential energy between molecules is often represented as a sum of pairwise additive potentials for all atom pairs in both molecules. Such atomistic potentials encode much physical and chemical information, and in particular give an accurate representation of the molecular shape. However, the number of terms in the sum for a pair of molecules goes as N2 where N is the number of atoms in a molecule, and thus grows rapidly inefficient for large N. Starting with an atomistic pairwise additive potential for Copper Phthalocyanine (CuPc), a planar tile-shaped molecule with 57 atoms, we determine a simpler reduced intermolecular potential consisting of a sum of effective pair interactions between 13 appropriately chosen ``interaction sites'' on each molecule. This potential reproduces many qualitative features of the full atomistic potential model for CuPc including the very anisotropic molecular shape, but is much easier to evaluate numerically, requiring only 1% as much computation time as the full atomistic potential. Crystal structures of CuPc using both the atomistic and reduced potentials are determined and compared, and a discussion of diffusion barriers is given. Some of the general issues and physical considerations that arise when attempting this reduction are discussed along with other possible applications of these ideas. ©1996 American Institute of Physics.
History: Received 5 February 1996; accepted 5 June 1996
Permalink: http://link.aip.org/link/?JCPSA6/105/4751/1
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KEYWORDS and PACS

Keywords
PACS
  • 34.10.+x
    Atomic and molecular collision processes and interactions General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.)
  • 34.20.Gj
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Intermolecular and atommolecule potentials and forces
  • YEAR: 1996

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