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Theoretical study of PbO and the PbO anion

Ilias, M; Jensen, H J A; Kello, V; Roos, Björn LU and Urban, M (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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author
organization
publishing date
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
id
7bb3b52d-3222-4178-bb06-53889843b396 (old id 152747)
date added to LUP
2007-07-17 10:46:29
date last changed
2017-09-10 04:37:32
@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},
  volume       = {408},
  year         = {2005},
}