| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374465 | Chemical Physics | 2012 | 17 Pages |
Abstract
⺠Electronic spectra of CuCl42- and CuBr42- are examined by SAC-CI and EOMCC methods. ⺠Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ⺠An assignment of bands in the CuCl42- and CuBr42- absorption spectra is obtained. ⺠Relativistic effects affect excitation energies and ground-state geometries. ⺠The effect of relativity on the oscillator strengths is generally small.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Masahiro Ehara, Piotr Piecuch, Jesse J. Lutz, Jeffrey R. Gour,