A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2)

Michel Dupuis, M. Aida, Y. Kawashima, K. Hirao

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42 Citations (Scopus)

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 languageEnglish
Pages (from-to)1242-1255
Number of pages14
JournalJournal of Chemical Physics
Volume117
Issue number3
DOIs
Publication statusPublished - Jul 15 2002

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Hamiltonians
formaldehyde
Excited states
Formaldehyde
Electronic structure
electronic structure
formulations
gradients
excitation
solutes
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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AU - Hirao, K.

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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.

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