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sp3dn-Orbital Hybrids and Molecular Geometry

✍ Scribed by Ellison, Mark


Book ID
126092403
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
54 KB
Volume
81
Category
Article
ISSN
0021-9584

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πŸ“œ SIMILAR VOLUMES


Geometry optimization in ab initio molec
✍ Dieter Poppinger πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 424 KB

A gradient optimization procedure has been used to calculate equilibrium geometries for several small molecules in the framework of ab initio molecular orbital theory. The gradient method was found to be faster and more reliable than two direcl search procedures.