The any particle molecular orbital approach: A short review of the theory and applications

Abstract

The any particle molecular orbital (APMO) approach extends regular electronic structure methods to study atomic and molecular systems in which electrons and other particles are treated simultaneously as quantum waves. A number of electronic structure methodologies have been extended under the APMO framework and applied to investigate nuclear quantum effects including isotope effects and nuclear delocalization and to calculate proton binding energies and affinities. In addition, APMO methodologies have been employed to analyze physical and chemical properties of atomic and molecular systems containing exotic subatomic particles.

On the Nature of the Positronic Bond

“…With such background in mind, the recently published paper by Charry, Varella and Reyes (hereafter denoted as CVR) claiming the first unambiguous positronic bond is quite striking . Armed with their newly developed ab initio code, LOWDIN,, which is capable of dealing with multi‐component quantum systems, the authors solved Schrödinger's equation for species. The potential energy surface was derived with sufficient accuracy in order to claim its stability relative to all possible channels of dissociation.…”

Covalent bonds in positron dihalides

“…Positronic atoms and molecules are described with the any particle molecular orbital (APMO) approach, 19,20 considering electrons and positrons as quantum particles and atomic nuclei as point charges. APMO and other multicomponent approaches have been regularly applied to study positron-containing atoms and molecules.…”

“…18,[21][22][23][24][25][26][27][28][29][30][31][32][33][34] A summary of APMO expressions can be found elsewhere. 20 In this paper, we label the multicomponent methods aer the purely electronic ones, e.g., APMO/HF for Hartree-Fock, APMO/CI for conguration interaction, APMO/ MP2 for second-order Møller-Plesset perturbation theory, etc.…”

Theoretical chemistry in Latin America

“…From Universidad Nacional de Colombia, Andres Reyes and his group outline their contributions to the any particle molecular orbital approach (AMPO) . Albeiro Restrepo (Universidad de Antioquia) explores the perspectives of microsolvation of small cations and anions …”

“…[3] From Universidad Nacional de Colombia, Andres Reyes and his group outline their contributions to the any particle molecular orbital approach (AMPO). [4] Albeiro Restrepo (Universidad de Antioquia) explores the perspectives of microsolvation of small cations and anions. [5] From Chile, Fernando Mendizabal and coworkers (Universidad de Chile) highlight achievements in noncovalent interactions in inorganic supramolecular chemistry based in heavy metals.…”