Ab initio molecular dynamics simulations of an excited state of X -(H 2O) 3 (X = Cl, I) complex

M. Kołaski, Han Myoung Lee, Chaeho Pak, Michel Dupuis, Kwang S. Kim

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

Upon excitation of Cl -(H 2O) 3 and I -(H 2O) 3 clusters, the electron transfers from the anionic precursor to the solvent, and then the excess electron is stabilized by polar solvent molecules. This process has been investigated using ab initio molecular dynamics (AIMD) simulations of excited states of Cl -(H 2O) 3 and I -(H 2O) 3 clusters. The AIMD simulation results of Cl -(H 2O) 3 and I -(H 2O) 3 are compared, and they are found to be similar. Because the role of the halogen atom in the photoexcitation mechanism is controversial, we also carried out AIMD simulations for the ground-state bare excess electron-water trimer [e -(H 2O) 3] at 300 K, the results of which are similar to those for the excited state of X -(H 2O) 3 with zero kinetic energy at the initial excitation. This indicates that the rearrangement of the complex is closely related to that of e -(H 2O) 3, whereas the role of the halide anion is not as important.

Original languageEnglish
Pages (from-to)9419-9423
Number of pages5
JournalJournal of Physical Chemistry A
Volume109
Issue number42
DOIs
Publication statusPublished - Oct 27 2005

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Excited states
Molecular dynamics
molecular dynamics
Electrons
Computer simulation
excitation
Halogens
simulation
Photoexcitation
Kinetic energy
Ground state
Anions
trimers
photoexcitation
halogens
halides
Atoms
electron transfer
Molecules
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Ab initio molecular dynamics simulations of an excited state of X -(H 2O) 3 (X = Cl, I) complex. / Kołaski, M.; Lee, Han Myoung; Pak, Chaeho; Dupuis, Michel; Kim, Kwang S.

In: Journal of Physical Chemistry A, Vol. 109, No. 42, 27.10.2005, p. 9419-9423.

Research output: Contribution to journalArticle

Kołaski, M. ; Lee, Han Myoung ; Pak, Chaeho ; Dupuis, Michel ; Kim, Kwang S. / Ab initio molecular dynamics simulations of an excited state of X -(H 2O) 3 (X = Cl, I) complex. In: Journal of Physical Chemistry A. 2005 ; Vol. 109, No. 42. pp. 9419-9423.
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AU - Pak, Chaeho

AU - Dupuis, Michel

AU - Kim, Kwang S.

PY - 2005/10/27

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N2 - Upon excitation of Cl -(H 2O) 3 and I -(H 2O) 3 clusters, the electron transfers from the anionic precursor to the solvent, and then the excess electron is stabilized by polar solvent molecules. This process has been investigated using ab initio molecular dynamics (AIMD) simulations of excited states of Cl -(H 2O) 3 and I -(H 2O) 3 clusters. The AIMD simulation results of Cl -(H 2O) 3 and I -(H 2O) 3 are compared, and they are found to be similar. Because the role of the halogen atom in the photoexcitation mechanism is controversial, we also carried out AIMD simulations for the ground-state bare excess electron-water trimer [e -(H 2O) 3] at 300 K, the results of which are similar to those for the excited state of X -(H 2O) 3 with zero kinetic energy at the initial excitation. This indicates that the rearrangement of the complex is closely related to that of e -(H 2O) 3, whereas the role of the halide anion is not as important.

AB - Upon excitation of Cl -(H 2O) 3 and I -(H 2O) 3 clusters, the electron transfers from the anionic precursor to the solvent, and then the excess electron is stabilized by polar solvent molecules. This process has been investigated using ab initio molecular dynamics (AIMD) simulations of excited states of Cl -(H 2O) 3 and I -(H 2O) 3 clusters. The AIMD simulation results of Cl -(H 2O) 3 and I -(H 2O) 3 are compared, and they are found to be similar. Because the role of the halogen atom in the photoexcitation mechanism is controversial, we also carried out AIMD simulations for the ground-state bare excess electron-water trimer [e -(H 2O) 3] at 300 K, the results of which are similar to those for the excited state of X -(H 2O) 3 with zero kinetic energy at the initial excitation. This indicates that the rearrangement of the complex is closely related to that of e -(H 2O) 3, whereas the role of the halide anion is not as important.

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