Abstract
A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states was presented and was applied to formaldehyde. The energy of the system and of the forces was calculated with respect to the solute coordinates and the solvent coordinates. The all-quantum-chemical results and the mixed Hamiltonina results with or without solvent polarizability were in semiquantitative agreement.
| Original language | English |
|---|---|
| Pages (from-to) | 1242-1255 |
| Number of pages | 14 |
| 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 micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2). / Dupuis, Michel; Aida, M.; Kawashima, Y.; Hirao, K.
In: Journal of Chemical Physics, Vol. 117, No. 3, 15.07.2002, p. 1242-1255.Research output: Contribution to journal › Article
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TY - JOUR
T1 - A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2)
AU - Dupuis, Michel
AU - Aida, M.
AU - Kawashima, Y.
AU - Hirao, K.
PY - 2002/7/15
Y1 - 2002/7/15
N2 - A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states was presented and was applied to formaldehyde. The energy of the system and of the forces was calculated with respect to the solute coordinates and the solvent coordinates. The all-quantum-chemical results and the mixed Hamiltonina results with or without solvent polarizability were in semiquantitative agreement.
AB - A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states was presented and was applied to formaldehyde. The energy of the system and of the forces was calculated with respect to the solute coordinates and the solvent coordinates. The all-quantum-chemical results and the mixed Hamiltonina results with or without solvent polarizability were in semiquantitative agreement.
UR - http://www.scopus.com/inward/record.url?scp=0037100933&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037100933&partnerID=8YFLogxK
U2 - 10.1063/1.1483858
DO - 10.1063/1.1483858
M3 - Article
AN - SCOPUS:0037100933
VL - 117
SP - 1242
EP - 1255
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
ER -