Force Constant Calculations Using the "Simplex" Method Application to Imidazolidinetrione (Parabanic Acid)

Force Constant Calculations Using the "Simplex" Method Application to Imidazolidinetrione (Parabanic Acid)

With the object to improve the results, of least squares refinement of force constants the authors propose an iterative procedure using the "simplex" system and the invariants of similarity. These invariants are calculated by a special way without determination of roots. This method has be...

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Veröffentlicht in:Spectroscopy letters 1981-01, Vol.14 (7), p.481-498
Hauptverfasser: Coclers, L., Bouché, R., Vanclef, A., Bontemps, R., Nielsen, C.
Format: Artikel
Sprache:eng
Schlagworte:
"simplex" optimization
Force constants
Frequencies and potential energy distribution
Infrared and Ramand spectroscopy
invariants of similarity of a GF matrix
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Zusammenfassung:With the object to improve the results, of least squares refinement of force constants the authors propose an iterative procedure using the "simplex" system and the invariants of similarity. These invariants are calculated by a special way without determination of roots. This method has been applied with satisfaction to parabanic acid.
ISSN:0038-7010
1532-2289
DOI:10.1080/00387018108062609