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 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Dupuis, M., Aida, M., Kawashima, Y., & Hirao, K. (2002). A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2). Journal of Chemical Physics, 117(3), 1242-1255. https://doi.org/10.1063/1.1483858