Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394606 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠This is the first time that the MRCI + Q method has been used and SOC effect has been evaluated for BCl. ⺠The quintuplet electronic states of BCl radical are reported in our work for the first time. ⺠Spectroscopic constants for the 3Î (III), 5Î (I), 3Σâ(II) and 3Î (IV) are firstly reported. ⺠Complete potential energy curves of 22 Î-S electronic states and 6 Ω states are depicted. ⺠The dissociation energies of the calculated electronic states are predicted in our work..
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yufang Liu, Xiaomei Zhang, Kun Yu,