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Cover Image, Volume 35, Issue 4 Journal of Computational Chemistry 35

Article first published online: 9 JAN 2014 | DOI: 10.1002/jcc.23528

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On page 271, Taro Udagawa and Masanori Tachikawa perform the MP2 level of multicomponent molecular orbital (MCMO-MP2) calculations, which can take account of nuclear quantum nature, in order to analyze the H/D/T geometrical isotope effect (GIE) on NH3X+···YBeH (X,Y 5 H/D/T) dihydrogen-bonded systems. The cover shows a schematic illustration of the GIE of NH3H+···DBeH (HD) and NH3D+···HBeH (DH) dihydrogen-bonded systems. Although a proton is replaced with a deuteron in both systems, the dihydrogen-bond distance becomes shorter and longer in HD- and DH-species, respectively. These interesting geometrical changes are induced by the difference of the quantum nature between the proton and the deuteron.

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