Title
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth’s atmosphere
Date Issued
28 December 2016
Access level
open access
Resource Type
journal article
Author(s)
Sitkiewicz S.P.
Oliva J.M.
Notario R.
Saiz-Lopez A.
Alcoba D.R.
Oña O.B.
Roca-Sanjuán D.
Consejo Superior de Investigaciones Científicas
Publisher(s)
American Institute of Physics Inc.
Abstract
The electronic states of atmospheric relevant molecules IBr and HgBr2 are reported, within the UV-Vis spectrum range (170nm≤λphoton≤600 nm) by means of the complete-active-space self-consistent field/multi-state complete-active-space second-order perturbation theory/spin-orbit restricted-active-space state-interaction (CASSCF/MS-CASPT2/SO-RASSI) quantum-chemical approach and atomic-natural-orbital relativistic-correlation-consistent (ANO-RCC) basis sets. Several analyses of the methodology were carried out in order to reach converged results and therefore to establish a highly accurate level of theory. Good agreement is found with the experimental data with errors not higher than around 0.1 eV. The presented analyses shall allow upcoming studies aimed to accurately determine the absorption cross sections of interhalogen molecules and compounds with Hg that are relevant to better comprehend the photochemical processes taking place in the atmosphere.
Volume
145
Issue
24
Language
English
OCDE Knowledge area
Química
Scopus EID
2-s2.0-85007536660
Source
Journal of Chemical Physics
ISSN of the container
00219606
Sponsor(s)
S.P.S. acknowledges the support of the Erasmus Mundus programme of the European Union for his MC TCCM scholarship regulated under the No. FPA 2010-0147. D.R.A. and O.B.O. acknowledge support from the Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina) through research Grant Nos. PIP 11220130100377CO and PIP 11220130100311CO, respectively. D.R.A. is also thankful to the Universidad de Buenos Aires (Argentina) for research Grant No. 20020150100157BA. D.R.-S. acknowledges the Spanish MINECO/FEDER for financial support through Project No. CTQ2014-58624-P and the Juan de la Cierva fellowship with Reference No. JCI-2012-13431.
Sources of information:
Directorio de Producción Científica
Scopus