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

doi:10.1063/1.1483859

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	1256-1268
Number of pages	13
Journal	Journal of Chemical Physics
Volume	117
Issue number	3
DOIs	https://doi.org/10.1063/1.1483859
Publication status	Published - Jul 15 2002

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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