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

研究成果: Article

15 引用 (Scopus)

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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.

元の言語English
ページ(範囲)2649-2657
ページ数9
ジャーナルMolecular Physics
105
発行部数19-22
DOI
出版物ステータスPublished - 2007 10 21

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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