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Implicit and explicit treatment of valence-core electron exchange and core polarization in model potentials

✍ Scribed by J. MigdaŁek; E. Banasińska


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
520 KB
Volume
39
Category
Article
ISSN
0022-4073

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The Laplacian of the electronic density
✍ Anibal Sierraalta; Fernando Ruette 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 914 KB

The effective core potential (ECP), using a basis set of different qualities, and ab initio full-electron (FE) calculations were carried out for MoS;', MOO,-', and MoOCl, molecules. The topology of -V$(rcp) (the negative Laplacian of the charge density at its critical points) in the atomic valence s