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Author: search.filters.author.Tachikawa, MasanoriSubject: search.filters.subject.diborane

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    Nuclear quantum and H/D isotope effects on three-centered bonding diborane: Path integral molecular dynamics simulations
    (2020-05-15)
    Daengngern, Rathawat
    ;
    Kobayashi, Osamu
    ;
    Kungwan, Nawee
    ;
    Ngaojampa, Chanisorn
    ;
    Tachikawa, Masanori
    Nuclear quantum and H/D isotope effects of bridging and terminal hydrogen atoms of diborane (B<inf>2</inf>H<inf>6</inf>) molecules were systematically studied by classical ab initio molecular dynamics (CLMD) and ab initio path integral molecular dynamics (PIMD) simulations with BHandHLYP/6-31++G** level of theory at room temperature (298.15 K). Calculated results clearly show that H/D isotope effect appears in the distribution of hydrogen (deuterium) of B<inf>2</inf>H<inf>6</inf> (B<inf>2</inf>D<inf>6</inf>). Geometry of B<inf>2</inf>H<inf>6</inf> also plays a significant role in the nuclear quantum effect proved by PIMD simulations, but slightly deviated from its equilibrium structure when simulated via CLMD simulation. The bond lengths between boron atoms R (B1 … B2) and the bridging hydrogen atoms R<inf>HH</inf> (H<inf>B</inf>1 … H<inf>B</inf>2) of the B<inf>2</inf>H<inf>6</inf> molecule obtained from PIMD simulations are slightly longer than those of the deuterated form of the diborane (B<inf>2</inf>D<inf>6</inf>) molecule. The principal component analysis (PCA) was also employed to distinguish the important modes of bridging hydrogen as related to the nuclear quantum and H/D isotope effects. The highest level of contribution obtained from PCA of PIMD simulations is bending, while various mixed vibrations with less contribution were also found. Therefore, the nuclear quantum and H/D isotope effects need to be taken into account for a better understanding of diborane geometry.