Abstract
The atomic characteristics, which govern changes in bonding properties due to relativistic effects in heavy atoms, are identified from a scattering theoretic standpoint. It is shown that within an all-electron calculation scalar relativistic corrections to valence orbitals relevant to atomic bonding properties can be made via a loca pseudopotential for all elements. The present approach reproduces molecular geometries and vibrational frequencies excellently for a test set of relatively simple molecules, where good experimental data are available.
Keywords
PseudopotentialRelativistic quantum chemistryScalar (mathematics)Atomic orbitalScatteringValence (chemistry)PhysicsMoleculeChemistryAtomic physicsValence electronElectronQuantum mechanicsMathematicsGeometry
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Publication Info
- Year
- 1998
- Type
- article
- Volume
- 69
- Issue
- 3
- Pages
- 423-433
- Citations
- 274
- Access
- Closed
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Cite This
B. Delley
(1998).
A scattering theoretic approach to scalar relativistic corrections on bonding.
International Journal of Quantum Chemistry
, 69
(3)
, 423-433.
https://doi.org/10.1002/(sici)1097-461x(1998)69:3<423::aid-qua19>3.0.co;2-2
Identifiers
- DOI
- 10.1002/(sici)1097-461x(1998)69:3<423::aid-qua19>3.0.co;2-2