Electronic structure and spectroscopic properties of strontium sulfide, SrS

• Grant number: 17/06782-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: June 01, 2017
• End date: May 31, 2018
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Fernando Rei Ornellas
• Grantee: Matheus Morato Ferreira de Moraes
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Theoretical characterization of a manifold of electronic states correlating with the lowest-lying dissociation channels of the SrS system using a state-of-the-art methodology in the area (CASSCF/MRCI). Potential energy curves over a wide range of internuclear distances, and the associated spectroscopic parameters will be obtained. The states polarities will be analyzed through the dipole moment functions. Electronic transitions will also be explored by the calculation of transition probabilities, which can only be determined once one has obtained the transition dipole moment functions. The bond nature and its strength will be the subject of comparative studies with other systems. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

FERREIRA DE MORAES, MATHEUS MORATO; ORNELLAS, FERNANDO R.. The electronic states of strontium sulfide SrS: A global perspective and transition moments, radiative transition probabilities, and radiative lifetimes for selected transitions. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, v. 255, p. 7-pg., 2020-11-01. (17/06782-1, 18/06591-4)