10.1021/jp4114283.s001
José
da Silva Gomes
José
da Silva
Gomes
Ricardo Gargano
Ricardo
Gargano
João B. L. Martins
João
B. L. Martins
Luiz Guilherme M. de Macedo
Luiz
Guilherme M. de Macedo
Relativistic
Four-Component Potential Energy Curves
for the Lowest 23 Covalent States of Molecular Bromine (Br<sub>2</sub>)
American Chemical Society
2014
PEC
COSCI
covalent states
MRCISD
spectroscopic constants
Lowest 23 Covalent States
Br 2 molecule
2014-08-07 00:00:00
Dataset
https://acs.figshare.com/articles/dataset/Relativistic_Four_Component_Potential_Energy_Curves_for_the_Lowest_23_Covalent_States_of_Molecular_Bromine_Br_sub_2_sub_/2267005
The
covalent excited states and ground state of the Br<sub>2</sub> 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<sup>(±)</sup>. Calculated
potential energy curves (PECs) were obtained at the four-component
COSCI level, and spectroscopic constants (<i>R</i><sub>e</sub>, <i>D</i><sub>e</sub>, <i>D</i><sub>0</sub>,
ω<sub>e</sub>, ω<sub>e</sub>x<sub>e</sub>, ω<sub>e</sub><i>y</i><sub>e</sub>, <i>B</i><sub>e</sub>, α<sub>e</sub>, γ<sub>e</sub>, <i>T</i><sub>e</sub>, <i>D</i><sub>v</sub>) 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)2<sub>u</sub> and B′:(1)0<sup>–</sup><sub>u</sub>) not yet reported in the literature, as
well as accurate analytical curves for all five relativistic molecular
bounded sates [the ground state X:0<sub>g</sub><sup>+</sup> and the
excited states A:(1)1<sub>u</sub>, B:(1)0<sub>u</sub><sup>+</sup>,
C:(2)1<sub>u</sub>, and B′:(1)0<sub>u</sub><sup>–</sup>] found in this work.