A polarizable mixed Hamiltonian model of electronic structure for solvated excited states. II. Application to the blue shift of the H2CO1(π*←n) excitation in water

M. Dupuis, Y. Kawashima, K. Hirao

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Abstract

The structure of the electronically excited formaldehyde in water was studied using polarizable mixed Hamiltonian model. The vertical absorption energy showed a blue shift between ∼1000 cm-1 and ∼2500 cm-1 due to solvation. The results showed that the dipole moments of the ground and excited states increased with the degree of solvation.

Original languageEnglish
Pages (from-to)1256-1268
Number of pages13
JournalJournal of Chemical Physics
Volume117
Issue number3
DOIs
Publication statusPublished - Jul 15 2002

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ASJC Scopus subject areas

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

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