Molecular dynamics simulation based on the multi-component molecular orbital method: Application to H 5O 2 +, D 5O 2 +, and T 5O 2 +

Takayoshi Ishimoto, Michihisa Koyama

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We propose a molecular dynamics (MD) method based on the multi-component molecular orbital (MC-MO) method, which takes into account the quantum effect of proton directly, for the detailed analyses of proton transfer in hydrogen bonding system. The MC-MO based MD (MC-MO-MD) method is applied to the basic structures, H 5O 2 + (called "Zundel ion"), and its isotopomers (D 5O 2 + and T 5O 2 +). We clearly demonstrate the geometrical difference of hydrogen bonded O O distance induced by H/D/T isotope effect because the O O in H-compound was longer than that in D- or T-compound. We also find the strong relation between stretching vibration of O O and the distribution of hydrogen bonded protonic wavefunction because the protonic wavefunction tends to delocalize when the O O distance becomes short during the dynamics. Our proposed MC-MO-MD simulation is expected as a powerful tool to analyze the proton dynamics in hydrogen bonding systems.

Original languageEnglish
Pages (from-to)166-169
Number of pages4
JournalChemical Physics
Volume392
Issue number1
DOIs
Publication statusPublished - Jan 2 2012

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Molecular orbitals
Molecular dynamics
molecular orbitals
molecular dynamics
Wave functions
Protons
Hydrogen
Hydrogen bonds
Computer simulation
hydrogen
protons
Proton transfer
simulation
Isotopes
Stretching
isotope effect
Ions
vibration
ions

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Molecular dynamics simulation based on the multi-component molecular orbital method : Application to H 5O 2 +, D 5O 2 +, and T 5O 2 +. / Ishimoto, Takayoshi; Koyama, Michihisa.

In: Chemical Physics, Vol. 392, No. 1, 02.01.2012, p. 166-169.

Research output: Contribution to journalArticle

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