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Numerical treatment of two-center overlap integrals

✍ Scribed by Hassan Safouhi

Publisher
Springer-Verlag
Year
2005
Tongue
English
Weight
346 KB
Volume
12
Category
Article
ISSN
1610-2940

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## Nature of physical problem The overlap integrals between the two orbitals expressed with numerical wave functions are determined using Lowdin's technique [I] as developed by Sharma [2]. ## Method of solution A double logarithmic mesh is generated to accurately represent the wave function at

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Overlap integrals of the type (2~10, (2~010 and t2pnlD have been evaluated for certain lanthanide and actinide awtvlacetonatei Slat&type orbit& with Bun& expone&, analytical Hartree-Fock Ivavefunctions and titeratomic distances taken from known crystal structure determinations of the same complexes