A scattering theoretic approach to scalar relativistic corrections on bonding

✍ Scribed by B. Delley

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 206 KB
• Volume: 69
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)69:3<423::aid-qua19>3.0.co;2-2

✦ Synopsis

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 local 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.