jp4114283_si_001.xls (153.5 kB)
Relativistic Four-Component Potential Energy Curves for the Lowest 23 Covalent States of Molecular Bromine (Br2)
dataset
posted on 2014-08-07, 00:00 authored by José
da Silva Gomes, Ricardo Gargano, João B. L. Martins, Luiz Guilherme M. de MacedoThe
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 (Re, De, D0,
ωe, ωexe, ωeye, Be, αe, γe, 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:0g+ and the
excited states A:(1)1u, B:(1)0u+,
C:(2)1u, and B′:(1)0u–] found in this work.