Harmonic IR spectra from empirical force
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Didier Mathieu; Philippe Simonetti
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Article
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1998
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John Wiley and Sons
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English
β 174 KB
Infrared spectra simulations require ab initio techniques to get reliable intensities. On the other hand, recent force fields can provide accurate molecular geometries and frequencies. Therefore, it is suggested that these new force fields could be used to simulate infrared spectra, dipole-moment su