Novel expressions for electronic density distribution calculations
✍ Scribed by T. Z̆ivković; N. Trinajstić
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 236 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Novel expressions
far electronic density distribution calculations have been derived. The derivation is based on the requirement that the center of charge is not removed.
It is shown that tc the first approximation this requirement coincides with Mulliken analysis.
📜 SIMILAR VOLUMES
A frozen density matrix approach for determining local geometry changes of large molecules is proposed based on the density matrix divide-and-conquer method. This approach divides a large molecule into a small active part and the rest as Ž . the frozen part. After a single-point self-consistent fiel
Theoretical studies of the electron density topology at the bond critical point for some small molecules, Ti, and Mo organometallic complexes were undertaken in order to understand the reason for the failure of the topological analysis of the coreless electron densities obtained from a pseudopotenti
this molecule the static difference density is known in "near HF" quality [']. As shown by comparison of the corresponding dynamic difference densities in the bonds with the corresponding "4-31 G"values['] (Table ) the mutual deviation between the two calculations does not exceed 0.16 (C-C) or 0.18e