A SCATTERING THEORETIC APPROACH TO SCALAR RELATIVISTIC CORRECTIONS ONBONDING

The atomic characteristics, which govern changes in bonding properties due to relativistic effects in heavy atoms, are identified from a sca ttering theoretic standpoint. It is shown that within an all-electron calculation scalar relativistic corrections to valence orbitals releva nt to atomic bonding properties can be made via a local pseudopotentia l for all elements. The present approach reproduces molecular geometri es and vibrational frequencies excellently for a test set of relativel y simple molecules, where good experimental data are available. (C) 19 98 John Wiley & Sons, Inc.