Relativistic quantum calculations of low-lying states of lead hydroxide

Journal Article · Thu Mar 15 04:00:00 EST 1984 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j150650a024· OSTI ID:6550633

Balasubramanian, K; Pitzer, K S

Relativistic quantum calculations including configuration interaction (CI) and spin-orbit interaction are described for five low-lying states of PbH. Two of these states have not been observed experimentally. Spectroscopic properties are calculated and discussed in comparison with experimental spectra. The calculated dissociation energy of 1.64 eV agrees well with experiment (1.59 eV). From the nature of the CI wave function it is shown that the low-lying electronic states are heavily mixed by spin-orbit interaction and cannot be assigned to any ..lambda..-S state uniquely.

• Research Organization: Univ. of California, Berkeley
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6550633
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 88:6; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360202* -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ABSORPTION SPECTRA
CALCULATION METHODS
COMPARATIVE EVALUATIONS
CONFIGURATION INTERACTION
CORRELATIONS
COUPLING
ELECTRONIC STRUCTURE
ENERGY
FUNCTIONS
HYDROGEN COMPOUNDS
HYDROXIDES
INTERMEDIATE COUPLING
L-S COUPLING
LEAD COMPOUNDS
LEAD HYDROXIDES
MECHANICS
OXYGEN COMPOUNDS
POTENTIAL ENERGY
QUANTUM MECHANICS
SPECTRA
STRUCTURAL CHEMICAL ANALYSIS
WAVE FUNCTIONS