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.
Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf