Electronic structure of molecules using relativistic effective core potentials

Conference · Thu Jan 01 04:00:00 EST 1981

DOI:https://doi.org/10.1007/978-1-4613-3596-2_15· OSTI ID:5197407

Hay, P J

Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully incorporate the mass-velocity and Darwin terms present in more complicated wavefunctions such as Dirac-Hartree-Fock, one can derive relativistic effective core potentials (RECP's) to carry out molecular calculations. These potentials implicitly include the dominant relativistic terms for molecules while allowing one to use the traditional quantum chemical techniques for studying the electronic structure of molecules. The effects of spin-orbit coupling can then be included using orbitals from such calculations using an effective 1-electron, 1-center spin-orbit operator. Applications to molecular systems involving heavy atoms, show good agreement with available spectroscopic data on molecular geometries and excitation energies.

• Research Organization: Los Alamos National Lab., NM (USA)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 5197407
• Report Number(s): LA-UR-82-978; CONF-8108115-2; ON: DE82014066
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
COUPLING
ELECTRONIC STRUCTURE
ENERGY RANGE
HARTREE-FOCK METHOD
INTERMEDIATE COUPLING
L-S COUPLING
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
RELATIVISTIC RANGE