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ChemInform Abstract: The Use of Natural Coordinates in Molecular Geometry Optimizations

✍ Scribed by G. FOGARASI; P. PULAY


Book ID
112020688
Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
26
Category
Article
ISSN
0931-7597

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Geometry optimization of metal complexes
✍ BοΏ½rces, Attila πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 297 KB πŸ‘ 1 views

The geometry optimization using natural internal coordinates was applied for transition metal complexes. The original definitions were extended here for the skeletal degrees of freedom which are related to the translational and rotational displacements of the n -bonded ligands. We suggest definition