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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

The thermodynamic stability of strontium monohalides dications: A theoretical exploration of the electronic states and spectroscopic parameters of SrF2+ and SrCl2+

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Author(s):
de Melo, Gabriel Fernando [1] ; Ornellas, Fernando R. [1]
Total Authors: 2
Affiliation:
[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, BR-05508900 Sao Paulo, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Chemical Physics Letters; v. 712, p. 118-122, NOV 16 2018.
Web of Science Citations: 2
Abstract

The diatomic dications SrF2+ and SrCl2+ were investigated for the first time at a high level of theoretical approach, SA-CASSCF/MRCI. The overall energetic profile of all Lambda + S states correlating with the three lowest dissociation channels, and the associated Omega states provide reliable results to characterize the lowest-lying states as thermodynamic stable. Einstein spontaneous emission coefficients evaluated for perpendicular A(1/2)-X-1(3/2) transitions, and parallel and perpendicular A(1/2)-X-2(1/2) ones, and the spectroscopic parameters are expected to guide the spectroscopist in the challenging task of probing them experimentally. Similarities and differences with the CaF2+ and CaCl2+ results are discussed. (AU)

FAPESP's process: 18/06591-4 - Spectroscopic studies of neutral and ionic diatomic systems and of molecular reactions of dications with molecules and atoms in the gas phase
Grantee:Fernando Rei Ornellas
Support Opportunities: Regular Research Grants