Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375324 | Chemical Physics | 2009 | 5 Pages |
Abstract
Complete active space self-consistent-field (CASSCF) approach has been used for the geometry optimization of the X2Σ+ and A2Î electronic states for the linear magnesium-containing carbon chains MgC2nH (n = 1-5). Multireference second-order perturbation theory (CASPT2) has been used to calculate the vertical excitation energies from the ground to selected seven excited states, as well as the potential energy curves of two 2Σ+ and two 2Î electronic states. The studies indicate that the vertical excitation energies of the A2Î Â â X2Σ+ transition for MgC2nH (n = 1-5) are 2.837, 2.793, 2.767, 2.714, and 2.669 eV, respectively, showing remarkable linear size dependence. Compared with the previous TD-DFT and RCCSD(T) results, our estimates for MgC2nH (n = 1-3) are in the best agreement with the available observed data of 2.83, 2.78, and 2.74 eV, respectively. In addition, the dissociation energies in MgC2nH (n = 1-5) are also been evaluated.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Xugeng Guo, Junli Zhang, Junfeng Li, Lihui Jiang, Jinglai Zhang,