Non-linear response and hydrogen bond dynamics for electron solvation in methanol

L. Túri, Péter Mináry, Peter J. Rossky

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

Non-equilibrium and equilibrium adiabatic mixed quantum-classical molecular dynamics computer simulations of the solvation dynamics of an excess electron in methanol are reported. We develop the connection between the multiple time scales reflected in solvent response and individual physical phenomena, such as the radial collapse of the electron and structural relaxation of the hydrogen-bonding network of the solvent. The significant role of the latter aspect appears responsible for the breakdown of the linear response approximation for the relaxation of the adiabatic ground state energy of the excess electron.

Original languageEnglish
Pages (from-to)465-470
Number of pages6
JournalChemical Physics Letters
Volume316
Issue number5-6
Publication statusPublished - Jan 21 2000

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Solvation
solvation
Methanol
Hydrogen bonds
methyl alcohol
hydrogen bonds
Electrons
Structural relaxation
electrons
Ground state
Molecular dynamics
computerized simulation
breakdown
molecular dynamics
ground state
Computer simulation
hydrogen
approximation
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Non-linear response and hydrogen bond dynamics for electron solvation in methanol. / Túri, L.; Mináry, Péter; Rossky, Peter J.

In: Chemical Physics Letters, Vol. 316, No. 5-6, 21.01.2000, p. 465-470.

Research output: Contribution to journalArticle

Túri, L. ; Mináry, Péter ; Rossky, Peter J. / Non-linear response and hydrogen bond dynamics for electron solvation in methanol. In: Chemical Physics Letters. 2000 ; Vol. 316, No. 5-6. pp. 465-470.
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