Abstract

GONZALEZ, Sergio A.; AGUIRRE, Néstor F.  and  REYES, Andrés. APMO: A COMPUTER PROGRAM BASED ON THE ELECTRONIC AND NON-ELECTRONIC MOLECULAR ORBITAL THEORY FOR STUDIES OF NUCLEAR QUANTUM EFFECTS. Rev.Colomb.Quim. [online]. 2008, vol.37, n.1, pp.93-103. ISSN 0120-2804.

With the aim of studying phenomena where atomic nuclei have a quantal behavior, we have developed the APMO (Any-Particle Molecular Orbital) software package. This implements the nuclear and electronic molecular orbital approach (NEMO) at a Hartree-Fock level of theory, where both nuclei and electrons are represented as wave functions. To verify the correct implementation of the method, a number of electronic and nuclear-electronic calculations were carried out on H2 and LiH molecules. The calculated energy components follow the trends and are of the same order of magnitude of similar calculations reported in the literature. In contrast to other packages that implement the NEMO approach, ours is designed to allow for studying systems with any number of quantum particles.

Keywords : Nuclear quantum effects; isotope effect; Hartree-Fock; nuclearelectronic orbitals; Born-Oppenheimer approximation.

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