Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395234 | Computational and Theoretical Chemistry | 2011 | 8 Pages |
Abstract
The electronic structure and bonding characters of the two lowest states of CuC, AgC, and AuC have been systematically studied at Hartree-Fock (HF), coupled-cluster singles-doubles (CCSD), and coupled-cluster singles-doubles (triples) [CCSD(T)] levels. The ground states of CuC and AuC were assigned as 2Î while that of AgC assigned as 4Σâ. The differences in the interactions were observed, the combined effects of relativity and electron correlation from triples excitations are crucial to the 2Î state of CuC and those of relativity and electron correlation are important for the 2Î state of AuC to be the ground state. The binding characters of the 2Î states of CuC, AgC, and AuC are the genuine Ï and the delocalized Ï bonds and that of the 4Σâ state is the strong Ï bond. In the 2Î states electron correlation and relativistic effects hamper electron transfer along Ï-frame and facilitate it along Ï-frame, while in the 4Σâ states electron transfer along Ï-frame is hindered by relativistic effects and the influence by electron correlation effects is slight. In addition, the variation trends of spectroscopic parameters and electronic properties of each state caused by both effects were extracted and explained.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Zhongjun Li, Jing Zhang, Damin Meng, Yuanqin Yu,