Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution
- 8 November 2003
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 107 (48) , 10353-10359
- https://doi.org/10.1021/jp035748t
Abstract
We have, within the framework of the molecular mechanics method SIBFA, improved the formulation of the Coulomb (electrostatic) energy contribution to the intermolecular interaction energy. This was done by integrating “overlap-like” terms into two components of the multipolar development used to calculate this contribution in SIBFA. The calibration of the new component is done on five water dimers by fitting this augmented electrostatic contribution to the corresponding Ec term. Several tests are done on (i) representative neutral and ionic hydrogen-bonded complexes; (ii) the complexes of metal cations (Cu(I) and Cu(II)) with a neutral or an anionic ligand; and (iii) a representative stacked complex. The improvement brought by the new formulation reduces the difference between the ab initio (Ec) and molecular mechanics (EMTP*) values by almost an order of magnitude when compared to the values of EMTP calculated using the standard method.This publication has 34 references indexed in Scilit:
- Can we understand the different coordinations and structures of closed‐shell metal cation‐water clusters?Journal of Computational Chemistry, 2002
- A polarizable electrostatic model of the N‐methylacetamide dimerJournal of Computational Chemistry, 2001
- Reassociation of fragments using multicentered multipolar expansions: peptide junction treatments to investigate electrostatic properties of proteinsJournal of Computational Chemistry, 2001
- The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in ChemistryThe Journal of Physical Chemistry A, 2000
- An effective fragment method for modeling solvent effects in quantum mechanical calculationsThe Journal of Chemical Physics, 1996
- Energetics and Structure in Model Neutral, Anionic, and Cationic Hydrogen-Bonded ComplexesPublished by American Chemical Society (ACS) ,1994
- Critical analysis of electric field modeling: FormamideJournal of Computational Chemistry, 1992
- Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validationCanadian Journal of Chemistry, 1992
- Representation of the molecular electrostatic potential by atomic multipole and bond dipole modelsJournal of Computational Chemistry, 1988
- The exact multicenter multipolar part of a molecular charge distribution and its simplified representationsThe Journal of Chemical Physics, 1988