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

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

Michel Dupuis, Y. Kawashima, K. Hirao

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

25 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

Fingerprint

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

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, 117(3), 1256-1268. https://doi.org/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. / 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.

@article{63dd2fc3c97d442ca05f8d74c3ff614a,

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.",

author = "Michel Dupuis and Y. Kawashima and K. Hirao",

year = "2002",

month = "7",

day = "15",

doi = "10.1063/1.1483859",

language = "English",

volume = "117",

pages = "1256--1268",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "3",

}

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.

UR - http://www.scopus.com/inward/record.url?scp=0037100892&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037100892&partnerID=8YFLogxK

U2 - 10.1063/1.1483859

DO - 10.1063/1.1483859

M3 - Article

VL - 117

SP - 1256

EP - 1268

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 3

ER -

Access to Document

10.1063/1.1483859