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Self‐consistent shielding in atoms and molecules
Author(s) -
Pearson Ralph G.
Publication year - 2004
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/qua.20267
Subject(s) - atomic orbital , wave function , shielding effect , electron , slater type orbital , atomic physics , electromagnetic shielding , molecular orbital , effective nuclear charge , physics , chemistry , kinetic energy , atoms in molecules , molecular orbital theory , quantum mechanics , molecule
The orbital exponents of trial wave functions for simple systems can be found from the potential energy terms alone. Shielding of the nuclear charge by one electron on another is determined by the relative values of the nuclear–electron attraction and the electron–electron repulsion. For two electrons in the same orbital, the shielding is divided equally. For different orbitals, only the inner electron shields the outer. The systems tested are first‐row atoms, using Slater orbitals. It appears that if this approach can be generalized, it may not be necessary to calculate kinetic energies in chemical systems, since they will be determined by the orbital exponents. This would be useful if trial wave functions were not available, but trial electron density functions were. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005