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

Michel Dupuis, Y. Kawashima, K. Hirao

Research output: Contribution to journal › Article

27 Citations (Scopus)

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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Hamiltonians
Solvation
blue shift
Excited states
Electronic structure
solvation
electronic structure
Water
Dipole moment
energy absorption
formaldehyde
Ground state
water
Formaldehyde
excitation
dipole moments
ground state

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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. / Dupuis, Michel; Kawashima, Y.; Hirao, K.

In: Journal of Chemical Physics, Vol. 117, No. 3, 15.07.2002, p. 1256-1268.

Research output: Contribution to journal › Article

Dupuis, M, Kawashima, Y & Hirao, K 2002, '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', Journal of Chemical Physics, vol. 117, no. 3, pp. 1256-1268. https://doi.org/10.1063/1.1483859
Dupuis M, Kawashima Y, Hirao K. 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. Journal of Chemical Physics. 2002 Jul 15;117(3):1256-1268. https://doi.org/10.1063/1.1483859
Dupuis, Michel ; Kawashima, Y. ; Hirao, K. / 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. In: Journal of Chemical Physics. 2002 ; Vol. 117, No. 3. pp. 1256-1268.
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