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

Research output: Contribution to journalArticle

27 Citations (Scopus)


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
Issue number3
Publication statusPublished - Jul 15 2002


ASJC Scopus subject areas

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

Cite this