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

All Science Journal Classification (ASJC) codes

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

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