Toward a BSSE-free description of strongly interacting systems

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Abstract

The so-called "chemical Hamiltonian approach" (CHA) gives perfect a priori BSSE-free description of weak intermolecular interactions, but has been found inappropriate for describing strong interactions taking place within a molecule. Here, we propose a simple modification of the CHA/F BSSE-free SCF method, which retains all the good properties of the CHA/F method for the intermolecular case but can be used also to describe covalent and ionic interactions. This is vital for calculating whole potential surfaces of chemical reactions in a consistent manner, which was found impossible by using the a posteriori counterpoise correction method. Model calculations are presented for covalent and ionic chemical bonds and for a rare gas-proton system.

Original languageEnglish
Pages (from-to)190-197
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume89
Issue number4
DOIs
Publication statusPublished - Sep 5 2002

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Keywords

  • BSSE-free SCF theory
  • Basis set superposition error (BSSE)
  • Chemical Hamiltonian approach (CHA)
  • Covalent and ionic bonds

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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