Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular bromine (Br2).
The covalent excited states and ground state of the Br2 molecule has been investigated by using four-component relativistic COSCI and MRCISD methods. These methods were performed for all covalent states in the representation Ω((±)). Calculated potential energy curves (PECs) were obtained at the four-component COSCI level, and spectroscopic constants (R(e), D(e), D0, ω(e), ω(e)x(e), ω(e)y(e), B(e), α(e), γ(e), Te, Dv) for bounded states are reported. The vertical excitations for all covalent states are reported at COSCI, MRCISD, and MRCISD+Q levels. We also present spectroscopic constants for two weakly bounded states (A':(1)2u and B':(1)0(-)u) not yet reported in the literature, as well as accurate analytical curves for all five relativistic molecular bounded sates [the ground state X:0 g(+) and the excited states A:(1)1(u), B:(1)0(u)(+), C:(2)1(u), and B':(1)0(u)(-)] found in this work.
Faculdade de Biotecnologia, Instituto de Ciências Biológicas, Universidade Federal do Pará (UFPA) , Belém, Pará 66075-110, Brazil.
José da Silva
Jda S
Gomes
Ricardo
R
Gargano
João B L
JB
Martins
Luiz Guilherme
LG
M de Macedo
D001966:Bromine / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D013057:Spectrum Analysis
D001966:Bromine