Hybrid ab initio VB/MM method - A valence bond ride through classical landscapes

Avital Shurki*, Hadar A. Crown

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

The development of a new hybrid (QM/MM) method, where the QM part is treated by ab initio valence bond (VB) theory is presented. This VB/MM method has the advantages of empirical VB (EVB) methodology but does not rely on empirical parameterization for the quantum part. The method implements embedding of the quantum region of each diabatic state separately, by treating the electrostatic interactions between QM and MM regions classically. Additionally, it assumes that changes of the off diagonal matrix element due to different environments are such that the overall resonance integral does not change. These assumptions are discussed in detail and the validity of the method is shown to be successful in three different bond dissociation processes, where bond dissociation as well as solvation energies compare very well with the experimental data.

Original languageAmerican English
Pages (from-to)23638-23644
Number of pages7
JournalJournal of Physical Chemistry B
Volume109
Issue number49
DOIs
StatePublished - 15 Dec 2005

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