Banca de DEFESA: ADALBERTO SANTANA LIMA JUNIOR

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
DISCENTE : ADALBERTO SANTANA LIMA JUNIOR
DATA : 19/11/2019
HORA: 14:00
LOCAL: Instituto de Química
TÍTULO:

Low-lying electronic states of SiF+ specie

PALAVRAS-CHAVES:

MRCI, spectroscopy, diatomics.

PÁGINAS: 70
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

In this study, the structural, energetic and spectroscopic parameters of the low-lying electronic states (Λ + S) of the SiF⁺, correlating with the two lowest dissociation channels [Si⁺(²P_u) + F(²P_u) e Si⁺(⁴P_g) + F(²P_u)], were obtained at MRCI+Q/aug-cc-pV5Z theory level. At this level, the energy difference between these dissociation channels (41145 cm^-1), corresponding to excitation Si+(2Pu) - Si+(4Pg). Of the twelve states that correlate with the first dissociation channel, eight of them are stable, (X ¹Σ⁺, 1 ³Π, 1 ³Σ⁺, 1 ³Δ, 1 ¹Δ, 1 ¹Σ^-, 1 ³Σ⁺, 2 ¹Σ⁺), while for the second channel, only five states were show to be energetically stable, (3 ³Π, 1 ⁵Π, 2 ³Σ⁺, 4 ³Π, 3 ³Σ⁺). For the ground electronic state (X ¹Σ⁺), the internuclear distance (R_e) and vibrational frequency (𝜔_e), at MRCI+Q/aug-cc -pV5Z, were 2,891 a₀ and 1,043 cm^-1, respectively. For the first excited state, (1 ³Π), these values were 2,929 a₀ and 981 cm^-1, respectively. The values obtained in this study are in excellent agreement with previous theoretical and experimental studies. Based on the accurate description of these states, this work provides the structural, energetic and spectroscopic parameters for the first time in the literature, for the electronic states correlated with the second dissociation channel.

MEMBROS DA BANCA:
Presidente - 2285902 - TIAGO VINICIUS ALVES
Interno - 1474625 - ROBERTO RIVELINO DE MELO MORENO
Interno - 1673526 - MARCOS MALTA DOS SANTOS
Externo ao Programa - 3036602 - CLAUDIO HANASHIRO BARBOSA SILVA
Externo à Instituição - YURI ALEXANDRE AOTO - UFABC
Externo à Instituição - FRANCISCO CORRETO BOLIVAR MACHADO
Externo à Instituição - ANTONIO GUSTAVO SAMPAIO DE OLIVEIRA FILHO - USP