Relativistic configuration interaction calculations for several low-lying states of PbO: comparison with chemiluminescent spectra
Journal Article
·
· J. Phys. Chem.; (United States)
Relativistic quantum calculations including configuration interaction and spin-orbit interaction are described for 11 low-lying states of PbO. Comparison calculations are presented for eight Lambda-S states obtained in the absence of spin-orbit interaction. These calculations were carried out by using relativistic effective core potentials. Spectroscopic properties of these low-lying states of PbO are computed and compared with the spectra resulting from chemiluminescent reactions of Pb with O/sub 3/, N/sub 2/O, etc. Possible assignments of the experimentally observed bands are suggested. Spectroscopic properties are predicted for several low-lying electronic states that have not yet been observed experimentally. The effect of spin-orbit interaction and the nature of CI wave functions are discussed and comparisons made with SnO. 13 references, 1 figure, 7 tables.
- Research Organization:
- Univ. of California, Berkeley
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5848683
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 87:24; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
CHALCOGENIDES
CHEMILUMINESCENCE
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
CORRELATIONS
COUPLING
DOCUMENT TYPES
ELECTRONIC STRUCTURE
ELEMENTS
EXTRAPOLATION
FUNCTIONS
INTERMEDIATE COUPLING
L-S COUPLING
LEAD
LEAD COMPOUNDS
LEAD OXIDES
LUMINESCENCE
MATHEMATICAL MODELS
MATHEMATICS
METALS
MOLECULAR STRUCTURE
NITROGEN COMPOUNDS
NITROGEN OXIDES
NITROUS OXIDE
NUMERICAL ANALYSIS
NUMERICAL SOLUTION
OXIDES
OXYGEN COMPOUNDS
OZONE
REVIEWS
TIN COMPOUNDS
TIN OXIDES
WAVE FUNCTIONS
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
CHALCOGENIDES
CHEMILUMINESCENCE
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
CORRELATIONS
COUPLING
DOCUMENT TYPES
ELECTRONIC STRUCTURE
ELEMENTS
EXTRAPOLATION
FUNCTIONS
INTERMEDIATE COUPLING
L-S COUPLING
LEAD
LEAD COMPOUNDS
LEAD OXIDES
LUMINESCENCE
MATHEMATICAL MODELS
MATHEMATICS
METALS
MOLECULAR STRUCTURE
NITROGEN COMPOUNDS
NITROGEN OXIDES
NITROUS OXIDE
NUMERICAL ANALYSIS
NUMERICAL SOLUTION
OXIDES
OXYGEN COMPOUNDS
OZONE
REVIEWS
TIN COMPOUNDS
TIN OXIDES
WAVE FUNCTIONS