%0 Conference Proceedings
%4 sid.inpe.br/mtc-m16d/2018/01.03.12.43
%2 sid.inpe.br/mtc-m16d/2018/01.03.12.43.25
%@issn 2177-3114
%T The spherical-harmonics representation for the interaction between XOY-AB molecules: the general case and applications to HOH-B2 and HOH-HB
%D 2017
%A Cruz, Ana Cláudia Pinheiro da Silva,
%A Barreto, Patrícia Regina Pereira,
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@electronicmailaddress ana.cruz@inpe.br
%@electronicmailaddress patricia.barreto@inpe.br
%E Cerqueira, Christopher Shneider,
%E Bürger, Eduardo Escobar,
%E Yassuda, Irineu dos Santos,
%E Rodrigues, Italo Pinto,
%E Lima, Jeanne Samara dos Santos,
%E Oliveira, Mônica Elizabeth Rocha de,
%E Tenório, Plínio Ivo Gama,
%B Workshop em Engenharia e Tecnologias Espaciais, 8 (WETE)
%C São José dos Campos
%8 9-10 ago. 2017
%I Instituto Nacional de Pesquisas Espaciais (INPE)
%J São José dos Campos
%S Anais
%1 Instituto Nacional de Pesquisas Espaciais (INPE)
%K Potential Energy Surface, Van der Waals clusters, XOY-AB molecules, Interaction Energy, Spherical harmonics.
%X To calculate the potential energy surface (PES) of van der Waals interactions, the general case of XOY-AB molecules were represented through hyperspherical harmonics expansion, that is a mathematically rigorous procedure and a powerful tool for these interacting molecular systems, with applications also to classical and quantum molecular dynamics simulations. This technique consists in the construction of the expanded potential interaction up to terms that provide the generation of a number of leading configurations sufficient to explain faithful geometrical representations. The full general description of the method of the spherical harmonics expansion applied to the systems of nonlinear molecules interacting with diatomic molecules and applications to interaction for H2O with Hydrogen and Halogens atoms is also presented in this article.
%9 Ciência e Tecnologia de Materiais e Controle
%@language en
%3 12_[ARTIGO] Ana Claudia Pinheiro.pdf