Abstract

ORTIZ-VERANO, Ismael; GONZALEZ, Sergio A  and  REYES, Andrés. INVESTIGATION OF THE HYDROGEN ISOTOPE EFFECT ON THE M-HH-F (M=Li, Na) COMPLEXES. Rev.Colomb.Quim. [online]. 2009, vol.38, n.1, pp.143-150. ISSN 0120-2804.

We have carried out a theoretical investigacion of the hydrogen isotope effects on the geometry, the electronic charge distribution, the relative stability and the energy of formation of linear complexes of the type M-X-Y-F and all their hydrogen istopologues (M = Li, Na; X, Y= H, D, T). For this study we have utilized the APMO software at a nucleo-electronic Hartree-Fock level of theory. Our results are agreement with other reported theoretical data based on conventional electronic structure methods.

Keywords : nuclear quantum effects; APMO software; isotope effect; dihydrogen bond; Born-Oppenheimer approximation.

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