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 |
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Pages (from-to) | 1256-1268 |
Number of pages | 13 |
Journal | Journal of Chemical Physics |
Volume | 117 |
Issue number | 3 |
DOIs | |
Publication status | Published - Jul 15 2002 |
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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
}
TY - JOUR
T1 - 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
AU - Dupuis, Michel
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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UR - http://www.scopus.com/inward/citedby.url?scp=0037100892&partnerID=8YFLogxK
U2 - 10.1063/1.1483859
DO - 10.1063/1.1483859
M3 - Article
AN - SCOPUS:0037100892
VL - 117
SP - 1256
EP - 1268
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
ER -