Polarization and charge-transfer effects in aqueous solution via Ab initio QM/MM simulations

Yirong Mo, Jiali Gao

Research output: Contribution to journalArticlepeer-review

45 Scopus citations

Abstract

Combined ab initio quantum mechanical and molecular mechanical (QM/MM) simulations coupled with the block-localized wave function energy decomposition (BLW-ED) method have been conducted to study the solvation of two prototypical ionic systems, acetate and methylammonium ions in aqueous solution. Calculations reveal that the electronic polarization between the targeted solutes and water is the primary many-body effect, whereas the charge-transfer term only makes a small fraction of the total solute-solvent interaction energy. In particular, the polarization effect is dominated by the solvent (water) polarization.

Original languageEnglish (US)
Pages (from-to)2976-2980
Number of pages5
JournalJournal of Physical Chemistry B
Volume110
Issue number7
DOIs
StatePublished - Feb 23 2006

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