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A scattering theoretic approach to scalar relativistic corrections on bonding
Author(s) -
Delley B.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:3<423::aid-qua19>3.0.co;2-2
Subject(s) - pseudopotential , relativistic quantum chemistry , scalar (mathematics) , atomic orbital , scattering , valence (chemistry) , physics , molecule , chemistry , atomic physics , valence electron , electron , quantum mechanics , mathematics , geometry
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