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Type:	Artigo de Periódico
Title:	Non-adiabatic effects in the H3+ spectrum
Authors:	Monika Stanke Ludwik Adamowicz Leonardo Gabriel Diniz José Rachid Mohallem Alexander Alijah Paulo Henrique Ribeiro Amaral
Abstract:	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’.
Subject:	Astrofísica Espectroscopia molecular
language:	eng
metadata.dc.publisher.country:	Brasil
Publisher:	Universidade Federal de Minas Gerais
Publisher Initials:	UFMG
metadata.dc.publisher.department:	ICX - DEPARTAMENTO DE FÍSICA
Rights:	Acesso Aberto
metadata.dc.identifier.doi:	https://doi.org/10.1098/rsta.2018.0411
URI:	http://hdl.handle.net/1843/64272
Issue Date:	2019
metadata.dc.url.externa:	https://royalsocietypublishing.org/doi/10.1098/rsta.2018.0411
metadata.dc.relation.ispartof:	Philosophical Transactions A
Appears in Collections:	Artigo de Periódico

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