A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2)

M. Dupuis, M. Aida, Y. Kawashima, K. Hirao

Research output: Contribution to journalArticle

42 Citations (Scopus)

Abstract

A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states was presented and was applied to formaldehyde. The energy of the system and of the forces was calculated with respect to the solute coordinates and the solvent coordinates. The all-quantum-chemical results and the mixed Hamiltonina results with or without solvent polarizability were in semiquantitative agreement.

Original languageEnglish
Pages (from-to)1242-1255
Number of pages14
JournalJournal of Chemical Physics
Volume117
Issue number3
DOIs
Publication statusPublished - Jul 15 2002

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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