Relativistic contributions to the bonding in Cu/sub 2/
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:6050467
The influence of relativity on the spectroscopic parameters of Cu/sub 2/ has been investigated by evaluating the mass-velocity and one electron Darwin terms of the Breit--Pauli Hamiltonian in the first order of perturbation theory. The relativistic corrections are of the order of 10% of the SCF and GVB results and result in a deeper (approx.1.5 kcal), stiffer (approx.15 cm/sup -1/) well, with the bond length contracted by about 0.1a/sub 0/. (AIP)
- Research Organization:
- Theoretical Division, MSJ569, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
- OSTI ID:
- 6050467
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 78:9; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BOND LENGTHS
CHEMICAL BONDS
COPPER
CORRECTIONS
DIMENSIONS
DIMERS
ELEMENTS
FIELD THEORIES
GENERAL RELATIVITY THEORY
LENGTH
METALS
RADIATIVE CORRECTIONS
RELATIVITY THEORY
TRANSITION ELEMENTS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BOND LENGTHS
CHEMICAL BONDS
COPPER
CORRECTIONS
DIMENSIONS
DIMERS
ELEMENTS
FIELD THEORIES
GENERAL RELATIVITY THEORY
LENGTH
METALS
RADIATIVE CORRECTIONS
RELATIVITY THEORY
TRANSITION ELEMENTS