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ChemInform Abstract: The Prediction of Vibrational Spectra: The Use of Scale Factors

โœ Scribed by Mauricio Alcolea Palafox

Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
30
Category
Article
ISSN
0931-7597

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Predicting the vibrational spectra of so
Predicting the vibrational spectra of some simple fluorocarbons by direct scaling of primitive valence force constants
โœ Baker, Jon; Pulay, Peter ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 246 KB ๐Ÿ‘ 2 views

Using the scaled quantum-mechanical SQM force field approach with direct scaling of individual primitive force constants, we derive optimal scaling factors by a least-squares fit to the experimentally observed fundamentals of some selected ''simple'' fluorocarbons. We use the derived scaling factors