%0 Journal Article
%4 sid.inpe.br/mtc-m21b/2016/08.19.18.59
%2 sid.inpe.br/mtc-m21b/2016/08.19.18.59.39
%@doi 10.1021/acs.jpca.6b01718
%@issn 1089-5639
%T Interactions of hydrogen molecules with halogen-containing diatomics from ab initio calculations: spherical-harmonics representation and characterization of the intermolecular potentials
%D 2016
%8 July
%9 journal article
%A Albernaz, Alessandra F.,
%A Aquilanti, Vincenzo,
%A Barreto, Patrícia Regina Pereira,
%A Caglioti, Concetta,
%A Cruz, Ana Claudia Pinheiro da Silva,
%A Grossi, Gaia,
%A Lombardi, Andrea,
%A Palazzetti, Federico,
%@affiliation Universidade de Brasília (UnB)
%@affiliation Universitàdi Perugia
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Universitàdi Perugia
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Universitàdi Perugia
%@affiliation Universitàdi Perugia
%@affiliation Universitàdi Perugia
%@electronicmailaddress
%@electronicmailaddress
%@electronicmailaddress patricia.barreto@inpe.br
%@electronicmailaddress
%@electronicmailaddress ana.cruz@inpe.br
%B Journal of Physical Chemistry A
%V 120
%N 27
%P 5315-5324
%X For the prototypical diatomic-molecule diatomic-molecule interactions H-2-HX and H-2-X-2, 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.
%@language en
%3 albernaz_interactions.pdf