Spectroscopic studies of neutral and ionic diatomic systems and of molecular react...
Electronic structure and spectroscopic properties of strontium sulfide, SrS
| Full text | |
| Author(s): |
Ferreira de Moraes, Matheus Morato
;
Ornellas, Fernando R.
Total Authors: 2
|
| Document type: | Journal article |
| Source: | JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER; v. 255, p. 7-pg., 2020-11-01. |
| Abstract | |
Lambda + S and Omega electronic states of strontium sulfide are characterized at the CASSCF/MRCI+Q level of theory. This is the first work to provide a reliable picture of the potential energy curves showing the challenges one might face to investigate them either theoretically or experimentally. Spectroscopic parameters and averaged dipole moment functions are reported. Einstein emission coefficients provide relevant information on the relative intensities for selected transitions. Radiative lifetimes are also estimated and an accurate value of dissociation energy for the ground state obtained. Perturbing states in the (1)Sigma(+) - (1)Sigma(+) spectra observed experimentally can now be clearly identified. The reliability and perspective of the present results are expected to motivate and guide future experimental investigations on this system. (c) 2020 Elsevier Ltd. All rights reserved. (AU) | |
| FAPESP's process: | 17/06782-1 - Electronic structure and spectroscopic properties of strontium sulfide, SrS |
| Grantee: | Matheus Morato Ferreira de Moraes |
| Support Opportunities: | Scholarships in Brazil - Scientific Initiation |
| 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 |