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)
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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}},
}