Spin-Orbit Density Functional Theory Calculations for TlAt with Relativistic Effective Core Potentials

Journal Article · Fri Jun 20 00:00:00 EDT 2003 · Bulletin of the Korean Chemical Society

OSTI ID:15010354

Choi, Yoon Jeong; Bae, C; Lee, Yoon S; Leet, S

Bond lengths, harmonic vibrational frequencies and dissociation energies of TlAt are calculated at ab initio molecular orbital and density functional theory using effective spin-orbit operator and relativistic effective core potentials. Spin-orbit effects estimated from density functional theory are in good agreement with those from ab initio calculations, implying that density functional theory with effective core potentials can be an efficient and reliable methods for spin-orbit interactions.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15010354
• Journal Information: Bulletin of the Korean Chemical Society, Vol. 24, Issue 6; Other Information: PBD: 20 Jun 2003; ISSN 0253-2964
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BOND LENGTHS
DISSOCIATION
DENSITY FUNCTIONAL METHOD
HARMONICS
L-S COUPLING
MOLECULAR ORBITAL METHOD
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY