This approach demonstrates bonding changes in heavy atoms, indicating effective relativistic modeling.
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.
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B. (author) Delley (1998) studied this question.
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