Theoretical studies on proton transfer in ammonium nitrate monomer and dimer

Jo Takeuchi, Yoshihiro Masuda, Richard Clark, Kyozaburo Takeda

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    Proton transfer in an ammonia-nitric acid system is studied by ab initio calculations in this work. Proton transfer does not occur in the globalminimum structure of a single ammonium nitrate unit (monomer). The compulsory occurrence of proton transfer in the monomer causes the formation of a large dipole moment and the total energy is destabilized. However, with the application of an external electric field, proton transfer spontaneously occurs in the monomer; moreover, the total energy becomes lower than that of the global-minimum structure owing to the dipole- electric field interaction energy. In two ammonium nitrate units (dimer), proton transfer does occur to enhance internal dipole moments. On the basis of these results, it is revealed that the dipole-dipole interaction between the monomers in the dimer not only promotes the occurrence of proton transfer but also contributes to the stabilization of the total energy of the system.

    Original languageEnglish
    Article number076302
    JournalJapanese Journal of Applied Physics
    Volume52
    Issue number7 PART 1
    DOIs
    Publication statusPublished - 2013 Jan

    Fingerprint

    ammonium nitrates
    Proton transfer
    Dimers
    Nitrates
    monomers
    Monomers
    dimers
    protons
    Dipole moment
    dipoles
    dipole moments
    Electric fields
    occurrences
    electric fields
    energy
    nitric acid
    Nitric acid
    ammonia
    Ammonia
    Stabilization

    ASJC Scopus subject areas

    • Engineering(all)
    • Physics and Astronomy(all)

    Cite this

    Theoretical studies on proton transfer in ammonium nitrate monomer and dimer. / Takeuchi, Jo; Masuda, Yoshihiro; Clark, Richard; Takeda, Kyozaburo.

    In: Japanese Journal of Applied Physics, Vol. 52, No. 7 PART 1, 076302, 01.2013.

    Research output: Contribution to journalArticle

    Takeuchi, Jo ; Masuda, Yoshihiro ; Clark, Richard ; Takeda, Kyozaburo. / Theoretical studies on proton transfer in ammonium nitrate monomer and dimer. In: Japanese Journal of Applied Physics. 2013 ; Vol. 52, No. 7 PART 1.
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