| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9577677 | Chemical Physics Letters | 2005 | 6 Pages |
Abstract
PbO and PbOâ were studied utilizing CCSD(T), CASSCF/CASPT2, and the Fock Space FSCCSD methods. Relativistic effects were treated by the spin-free, two-component infinite-order Douglas-Kroll-Hess, Dirac-Coulomb and the restricted active space state interaction RASSI-SO methods. Our adiabatic electron affinity (EA), 0.696Â eV, agrees favorably with experiment (0.714Â eV). Theoretical dissociation energies De of PbO and PbOâ (3.91 and 3.20Â eV) differ from experiment by 0.04 and 0.07Â eV, respectively. The electron correlation, relativistic scalar and spin-orbit effects are crucial for obtaining good agreement of theoretical and experimental data for EA and De. Equilibrium bond distance and vibrational frequency are less sensitive to SO effects.
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Authors
Miroslav IliaÅ¡, Hans Jørgen Aa. Jensen, Vladimir Kellö, Björn O. Roos, Miroslav Urban,