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

M. Dupuis; M. Aida; Y. Kawashima; K. Hirao

doi:10.1063/1.1483858

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

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

Department of Chemical and Biological Engineering

Hiroshima University
The University of Tokyo

Research output: Contribution to journal › Article › peer-review

42 Scopus citations

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	https://doi.org/10.1063/1.1483858
State	Published - Jul 15 2002

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10.1063/1.1483858

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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.",

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AU - Aida, M.

AU - Kawashima, Y.

AU - Hirao, K.

PY - 2002/7/15

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

Abstract

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