A scattering theoretic approach to scalar relativistic corrections on bonding

作者：B. Delley · 发表于：International Journal of Quantum Chemistry · 年份：1998 · DOI：10.1002/(sici)1097-461x(1998)69:3<423::aid-qua19>3.0.co;2-2 · 被引用次数：276 · 研究领域：Advanced Chemical Physics Studies、Inorganic Fluorides and Related Compounds、Crystallography and molecular interactions

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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 423–433, 1998