Diatomic molecules containing cobalt and their excited states

• Grant number: 18/14629-1
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: October 01, 2018
• End date: February 28, 2023
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Yuri Alexandre Aoto
• Grantee: Matheus Morato Ferreira de Moraes
• Host Institution: Centro de Matemática, Computação e Cognição (CMCC). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated research grant: 17/21199-0 - The differentiable manifolds of the electronic structure theory, AP.JP
• Associated scholarship(s): 21/09907-5 - Using quantum information theory tools to measure the quality of active spaces, BE.EP.DD

Abstract

Potential energy curves for the ground and excited states of diatomic molecules containing cobalt will be obtained with multireference coupled-cluster methods. These molecules have electronic structure of difficult characterization, because of their large multirerefence character and the existence of several low-lying excited states. Traditional methods of computational chemistry do not give satisfactory results, but the recent development of Multireference Coupled-Cluster methods (MRCC) allow a much more accurate description of the electronic structure of these molecules. We expect that the results obtained will improve significantly the current description of electronic states and numerically show the advantages and shortcomings of the several MRCC methods. (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)

DE SOUZA, JHONATHAN ROSA; DE MORAES, MATHEUS MORATO F.; AOTO, YURI ALEXANDRE; HOMEM-DE-MELLO, PAULA. Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin. Physical Chemistry Chemical Physics, v. 22, n. 41, p. 23886-23898, NOV 7 2020. (18/04617-6, 18/14629-1, 18/25576-6, 17/21199-0)

DE MORAES, MATHEUS MORATO F.; AOTO, YURI ALEXANDRE. Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 4, MAR 27 2020. (17/21199-0, 18/14629-1, 18/04617-6)

DE MORAES, MATHEUS MORATO F.; AOTO, YURI ALEXANDRE. Multi-reference and multi-occupancy character of the cobalt monofluoride. JOURNAL OF MOLECULAR SPECTROSCOPY, v. 385, p. 12-pg., 2022-03-01. (17/21199-0, 18/04617-6, 18/14629-1)