TY - DATA T1 - Relativistic Four-Component Potential Energy Curves for the Lowest 23 Covalent States of Molecular Bromine (Br2) PY - 2014/08/07 AU - José da Silva Gomes AU - Ricardo Gargano AU - João B. L. Martins AU - Luiz Guilherme M. de Macedo UR - 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 DO - 10.1021/jp4114283.s001 L4 - https://ndownloader.figshare.com/files/3903025 KW - PEC KW - COSCI KW - covalent states KW - MRCISD KW - spectroscopic constants KW - Lowest 23 Covalent States KW - Br 2 molecule N2 - 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 (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. ER -