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Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

J. Chem. Phys. 131, 164112 (2009); doi:10.1063/1.3253797

Published 28 October 2009

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Qin Wu,1 Paul W. Ayers,2 and Yingkai Zhang3
1Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, USA
2Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada
3Department of Chemistry, New York University, New York 10003, USA
The first purely density-based energy decomposition analysis (EDA) for intermolecular binding is developed within the density functional theory. The most important feature of this scheme is to variationally determine the frozen density energy, based on a constrained search formalism and implemented with the Wu–Yang algorithm [Q. Wu and W. Yang, J. Chem. Phys. 118, 2498 (2003)]. This variational process dispenses with the Heitler–London antisymmetrization of wave functions used in most previous methods and calculates the electrostatic and Pauli repulsion energies together without any distortion of the frozen density, an important fact that enables a clean separation of these two terms from the relaxation (i.e., polarization and charge transfer) terms. The new EDA also employs the constrained density functional theory approach [Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 24502 (2005)] to separate out charge transfer effects. Because the charge transfer energy is based on the density flow in real space, it has a small basis set dependence. Applications of this decomposition to hydrogen bonding in the water dimer and the formamide dimer show that the frozen density energy dominates the binding in these systems, consistent with the noncovalent nature of the interactions. A more detailed examination reveals how the interplay of electrostatics and the Pauli repulsion determines the distance and angular dependence of these hydrogen bonds. ©2009 American Institute of Physics
History: Received 14 August 2009; accepted 2 October 2009; published 28 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164112/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.es
    Applications of density-functional theory (atoms and molecules)
  • 34.20.Gj
    Intermolecular and atom-molecule potentials and forces
  • 36.20.Hb
    Macromolecular configuration (bonds, dimensions)
  • 34.70.+e
    Charge transfer (atoms and molecules)
  • YEAR: 2009

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