Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5384476 | Chemical Physics Letters | 2011 | 4 Pages |
Abstract
⺠Double ionization energies for HCl, HBr, Cl2 and Br2 are calculated using CASSCF/MRCI. ⺠Agreement with experimental data is achieved with absolute average deviations lower than 0.3 eV. ⺠Some double ionization energies not previously assigned are discussed.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
LÃvia Streit, Francisco B.C. Machado, Rogério Custodio,