Interpretation of intermolecular geometric isotope effect in hydrogen bonds: Nuclear orbital plus molecular orbital study

Yasuhiro Ikabata, Yutaka Imamura, Hiromi Nakai

研究成果: Article査読

22 被引用数 (Scopus)

抄録

The intermolecular geometric isotope effect (GIE) in hydrogen bond A-X⋯B (X = H and D) is investigated theoretically using the nuclear orbital plus molecular orbital (NOMO) theory. To interpret the GIE in terms of physically meaningful energy components such as electrostatic and exchange-repulsion interactions, the reduced variational space self-consistent-field method is extended to the NOMO scheme. The intermolecular GIE is analyzed as a two-stage process: the intramolecular bond shrinkage and the intermolecular bond elongation. According to the isotopic shifts of energy components described by the NOMO/MP2 method, the intermolecular GIE is approximately interpreted as a process reducing the exchange-repulsion interaction after the decrease of electrostatic interaction.

本文言語English
ページ(範囲)1433-1439
ページ数7
ジャーナルJournal of Physical Chemistry A
115
8
DOI
出版ステータスPublished - 2011 3 3

ASJC Scopus subject areas

  • 物理化学および理論化学

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