%0 Journal Article
%4 sid.inpe.br/mtc-m21b/2017/08.11.16.20
%2 sid.inpe.br/mtc-m21b/2017/08.11.16.20.02
%@doi 10.1016/j.jms.2017.05.009
%@issn 0022-2852
%T The spherical-harmonics representation for the interaction between diatomic molecules: the general case and applications to COACO and COAHF
%D 2017
%8 July
%9 journal article
%A Barreto, Patrícia Regina Pereira,
%A Cruz, Ana Claudia Pinheiro da Silva,
%A Barreto, Rodrigo L. P.,
%A Palazzetti, Federico,
%A Albernaz, Alessandra F.,
%A Lombardi, Andrea,
%A Maciel, Glauciete S.,
%A Aquilanti, Vincenzo,
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Universidade de Santa Catarina
%@affiliation Università di Perugia
%@affiliation Universidade de Brasília (UnB)
%@affiliation Università di Perugia
%@affiliation Università di Perugia
%@affiliation Università di Perugia
%@electronicmailaddress patricia.barreto@inpe.br
%@electronicmailaddress ana.cruz@inpe.br
%B Journal of Molecular Spectroscopy
%V 337
%P 163-177
%X The spherical-harmonics expansion is a mathematically rigorous procedure and a powerful tool for the representation of potential energy surfaces of interacting molecular systems, determining their spectroscopic and dynamical properties, specifically in van der Waals clusters, with applications also to classical and quantum molecular dynamics simulations. The technique consists in the construction (by ob initio or semiempirical methods) of the expanded potential interaction up to terms that provide the generation of a number of leading configurations sufficient to account for faithful geometrical representations. This paper reports the full general description of the method of the spherical-harmonics expansion as applied to diatomic-molecule - diatomic-molecule systems of increasing complexity: the presentation of the mathematical background is given for providing both the application to the prototypical cases considered previously (O-2-O-2, N-2-N-2, and N-2-O-2 systems) and the generalization to: (i) the CO-CO system, where a characteristic feature is the lower symmetry order with respect to the cases studied before, requiring a larger number of expansion terms necessary to adequately represent the potential energy surface; and (ii) the CO-HF system, which exhibits the lowest order of symmetry among this class of aggregates and therefore the highest number of leading configurations.
%@language en
%3 Barreto_spherical.pdf