Ab initio MO LCAO UHF calculations of the stability in dimeric ethylene radical ions |
| |
| Authors: | Jan Almlöf Anders Lund Karl-Åke Thuomas |
| |
| Institution: | Institute of Theoretical Physics, University of Stockholm, Stockholm, Sweden;Swedish Research Councils'' Laboratory and AB Atomenergi, Studsvik, Nyköping, Sweden |
| |
| Abstract: | The stability of ethylene dimer ions has been computed by ab initio methods. The positively charged dimer is stable (0.6–0.7 eV) while the neutral and the negatively charged dimers are unstable with respect to decomposition into monomers. The magnetic hyperfine coupling constants have also been evaluated, hyperfine splittings are half those in the monomer in agreement with experimental data. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
