Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model

Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano

Research output: Contribution to journalArticlepeer-review

Abstract

A combined method of the Dirac–Hartree–Fock (DHF) method and the reference interaction-site model (RISM) theory is reported; this is the initial implementation of the coupling of the four-component relativistic electronic structure theory and an integral equation theory of molecular liquids. In the method, the DHF and RISM equations are solved self-consistently, and therefore the electronic structure of the solute, including relativistic effects, and the solvation structure are determined simultaneously. The formulation is constructed based on the variational principle with respect to the Helmholtz energy, and analytic free energy gradients are also derived using the variational property. The method is applied to the iodine ion (I), methyl iodide (CH3I), and hydrogen chalcogenide (H2X, where X = O–Po) in aqueous solutions, and the electronic structures of the solutes, as well as the solvation free energies and their component analysis, solvent distributions, and solute–solvent interactions, are discussed.

Original languageEnglish
Pages (from-to)5-14
Number of pages10
JournalJournal of Computational Chemistry
Volume44
Issue number1
DOIs
Publication statusPublished - Jan 5 2023

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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