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Tipo:	Artigo de Periódico
Título:	Non-adiabatic effects in the H3+ spectrum
Autor(es):	Monika Stanke Ludwik Adamowicz Leonardo Gabriel Diniz José Rachid Mohallem Alexander Alijah Paulo Henrique Ribeiro Amaral
Resumo:	The effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm−1 for H3+ and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method that uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H3+. Furthermore, a highly accurate potential energy surface for the D3+ isotopologue, which includes relativistic and leading quantum electrodynamic terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data. This article is part of a discussion meeting issue ‘Advances in hydrogen molecular ions: H3+, H5+ and beyond’.
Assunto:	Astrofísica Espectroscopia molecular
Idioma:	eng
País:	Brasil
Editor:	Universidade Federal de Minas Gerais
Sigla da Instituição:	UFMG
Departamento:	ICX - DEPARTAMENTO DE FÍSICA
Tipo de Acesso:	Acesso Aberto
Identificador DOI:	https://doi.org/10.1098/rsta.2018.0411
URI:	http://hdl.handle.net/1843/64272
Data do documento:	2019
metadata.dc.url.externa:	https://royalsocietypublishing.org/doi/10.1098/rsta.2018.0411
metadata.dc.relation.ispartof:	Philosophical Transactions A
Aparece nas coleções:	Artigo de Periódico

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