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

Department of Chemical and Biological Engineering

The University of Tokyo

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

28 Scopus citations

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
State	Published - Jul 15 2002

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title = "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",

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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AU - Kawashima, Y.

AU - Hirao, K.

PY - 2002/7/15

Y1 - 2002/7/15

N2 - 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.

AB - 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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U2 - 10.1063/1.1483859

DO - 10.1063/1.1483859

M3 - Article

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SN - 0021-9606

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 3

ER -

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

Abstract

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