Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Hiromi Nakai*, Yasuhiro Ikabata, Yasuhiro Tsukamoto, Yutaka Imamura, Kaito Miyamoto, Minoru Hoshino

*この研究の対応する著者

研究成果: Article査読

15 被引用数 (Scopus)

抄録

We investigate isotope effects in dihydrogen systems using the nuclear orbital plus molecular orbital (NOMO) theory, which simultaneously determines nuclear and electronic wave functions without the Born-Oppenheimer approximation. In order to estimate the vibrational averaging bond distances, the analytical energy gradients are used for the NOMO theory. The bond distances of three dihydrogen-bonded systems, namely H3NX+ XBeH, LiX XC2H and H2BX XF for X = H, D and T, are obtained. The X X bond distances decrease with respect to the substitution T D H, which is contrary to the behaviour of typical hydrogen bonds. This indicates that isotope effects strengthen the X X bond. This behaviour is analogous to the Ubbelohde effect observed in the solid phase.

本文言語English
ページ(範囲)2649-2657
ページ数9
ジャーナルMolecular Physics
105
19-22
DOI
出版ステータスPublished - 2007 10 21

ASJC Scopus subject areas

  • 生物理学
  • 分子生物学
  • 凝縮系物理学
  • 物理化学および理論化学

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