Electronic structure and spectroscopic properties of scandium monosulfide, SCs

• Grant number: 16/04698-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: June 01, 2016
• End date: November 30, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Fernando Rei Ornellas
• Grantee: João Gabriel Farias Romeu
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

Theoretical characterization of a manifold of electronic states of the system ScS correlating with the lowest-lying dissociation channels using a state-of-the-art methodological approach in the area (CASSCF/MRCI). Potential energy curves covering a whole range of internuclear distances from equilibrium to dissociation and the associated spectroscopic parameters will be obtained. The polarity of these states will be analysed through the dipole moment functions. Electronic transitions will be explored using using calculated transition probabilities, that can only be determined if one knows the transition dipole moment functions. An analysis of the bond nature and its strength will also be carried out by comparison 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)

FARIAS ROMEU, JOAO GABRIEL; ORNELLAS, FERNANDO R.. Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: A theoretical contribution. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1158, p. 29-35, JUN 15 2019. (18/06591-4, 16/04698-0)