Theoretical study of PbO and the PbO anion
(2005) In Chemical Physics Letters 408(4-6). p.210-215- Abstract
- PbO and PbO- 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), 0.696 eV, agrees favorably with experiment (0.714 eV). Theoretical dissociation energies D-e of PbO and PbO- (3.91 and 3.20 eV) differ from experiment by 0.04 and 0.07 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 D-e. Equilibrium bond distance and vibrational frequency are less sensitive to SO... (More)
- PbO and PbO- 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), 0.696 eV, agrees favorably with experiment (0.714 eV). Theoretical dissociation energies D-e of PbO and PbO- (3.91 and 3.20 eV) differ from experiment by 0.04 and 0.07 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 D-e. Equilibrium bond distance and vibrational frequency are less sensitive to SO effects. (c) 2005 Elseiver B.V. All rights reserved. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/152747
- author
- Ilias, M ; Jensen, H J A ; Kello, V ; Roos, Björn LU and Urban, M
- organization
- publishing date
- 2005
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 408
- issue
- 4-6
- pages
- 210 - 215
- publisher
- Elsevier
- external identifiers
-
- wos:000229824700006
- scopus:19944387310
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2005.04.027
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- 7bb3b52d-3222-4178-bb06-53889843b396 (old id 152747)
- date added to LUP
- 2016-04-01 16:46:40
- date last changed
- 2023-01-05 02:13:24
@article{7bb3b52d-3222-4178-bb06-53889843b396, abstract = {{PbO and PbO- 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), 0.696 eV, agrees favorably with experiment (0.714 eV). Theoretical dissociation energies D-e of PbO and PbO- (3.91 and 3.20 eV) differ from experiment by 0.04 and 0.07 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 D-e. Equilibrium bond distance and vibrational frequency are less sensitive to SO effects. (c) 2005 Elseiver B.V. All rights reserved.}}, author = {{Ilias, M and Jensen, H J A and Kello, V and Roos, Björn and Urban, M}}, issn = {{0009-2614}}, language = {{eng}}, number = {{4-6}}, pages = {{210--215}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{Theoretical study of PbO and the PbO anion}}, url = {{http://dx.doi.org/10.1016/j.cplett.2005.04.027}}, doi = {{10.1016/j.cplett.2005.04.027}}, volume = {{408}}, year = {{2005}}, }