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Computational study of adamantanes using floating basis functions

✍ Scribed by Sabzyan, Hassan; Saed, Behnaz


Book ID
121566156
Publisher
Springer
Year
2014
Tongue
English
Weight
628 KB
Volume
25
Category
Article
ISSN
1040-0400

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πŸ“œ SIMILAR VOLUMES


The computation of floating functions an
✍ A. C. Hurley πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 463 KB

It is shown how standard computer programs for calculating the equilibrium geometry of a molecule may be adapted to yield floating functions. These functions satisfy the Hellmann-Feynman theorem and so lead to simple electrostatic interpretations of intramolecular forces and vibrations. The theory i