title: Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials.
abstract: For the prototypical diatomic-molecule-diatomic-molecule interactions H2-HX and H2-X2, where X = F, Cl, Br, quantum-chemical ab initio calculations are carried out on grids of the configuration space, which permit a spherical-harmonics representation of the potential energy surfaces (PESs). Dimer geometries are considered for sets of representative leading configurations, and the PESs are analyzed in terms of isotropic and anisotropic contributions. The leading configurations are individuated by selecting a minimal set of mutual orientations of molecules needed to build the spherical-harmonic expansion on geometrical and symmetry grounds. The terms of the PESs corresponding to repulsive and bonding dimer geometries and the averaged isotropic term, for each pair of interacting molecules, are compared with representations in terms of a potential function proposed by Pirani et al. (see Chem. Phys. Lett. 2004, 394, 37-44 and references therein). Connections of the involved parameters with molecular properties provide insight into the nature of the interactions.
authors.affiliation: Instituto de Física, Universidade de Brasília , CP04455, Brasília, Distrito Federal CEP 70919-970, Brazil.
authors.forename: Alessandra F
authors.initials: AF
authors.lastname: Albernaz
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , via Elce di Sotto 8, 06123 Perugia, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Aquilanti
authors.affiliation: Instituto Nacional de Pesquisas Espaciais (INPE)/MCT , Laboratòrio Associado de Plasma (LAP), CP515, São José dos Campos, São Paulo CEP 12247-970, Brazil.
authors.forename: Patricia R P
authors.initials: PR
authors.lastname: Barreto
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , via Elce di Sotto 8, 06123 Perugia, Italy.
authors.forename: Concetta
authors.initials: C
authors.lastname: Caglioti
authors.affiliation: Instituto Nacional de Pesquisas Espaciais (INPE)/MCT , Laboratòrio Associado de Plasma (LAP), CP515, São José dos Campos, São Paulo CEP 12247-970, Brazil.
authors.forename: Ana Claudia P S
authors.initials: AC
authors.lastname: Cruz
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , via Elce di Sotto 8, 06123 Perugia, Italy.
authors.forename: Gaia
authors.initials: G
authors.lastname: Grossi
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , via Elce di Sotto 8, 06123 Perugia, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Lombardi
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , via Elce di Sotto 8, 06123 Perugia, Italy.|Scuola Normale Superiore , Piazza dei Cavalieri 7, 56126, Pisa, Italy.
authors.forename: Federico
authors.initials: F
authors.lastname: Palazzetti