The Lambda plus S and Omega electronic states of SrF below 40,000 cm(-1): A theoretical contribution

Autor(es)

de Melo, Gabriel Fernando ^[1] ; Ornellas, Fernando R. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Linen Prestes 748, BR-05508000 Sao Paulo, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER; v. 237, NOV 2019.
• Citações Web of Science: 0

Resumo

A manifold of Lambda + S and Omega electronic states of strontium monofluoride for energies below 40,000 cm(-1) is characterized at the CASSCF/MRCI+Q level of theory. Potential energy curves and the associated spectroscopic parameters, as well as dipole moment and transition dipole moment functions, and transition probabilities given by the Einstein coefficients for spontaneous emission, and the associated radiative lifetimes are reported for the first time in the literature. A very accurate dissociation energy is determined for the ground state, and a set of spin-orbit constants derived for the (2)Pi and (2)Delta states. All data needed to guide the experimental investigation of the yet unknown (2)Delta state are provided, including estimates of transition probabilities and a radiative lifetime of about 1700 mu s for v' = 0. This study places the D (2)Sigma(+) state slightly below the C (2)Pi with a crossing near R=4.0 a(0), responsible for perturbations in the observed spectra, and locates a new (2)Sigma(+) state near 32,000 cm(-1), a region with a couple of close-lying states of difficult theoretical and spectroscopic investigation. (C) 2019 Elsevier Ltd. All rights reserved. (AU)

• Processo FAPESP: 18/06591-4 - Estudos espectroscópicos de sistemas diatômicos neutros e íons e de reações moleculares entre dicátions e moléculas e átomos na fase gasosa
• Beneficiário: Fernando Rei Ornellas
• Modalidade de apoio: Auxílio à Pesquisa - Regular