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Harmonic IR spectra from empirical force fields and ab initio dipole-moment derivatives

✍ Scribed by Didier Mathieu; Philippe Simonetti

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
174 KB
Volume
69
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 surfaces being described at high levels of theory in order to get satisfactory intensities. As pointed out, for a system with N atoms, the cost of such a simulation would be reduced N-fold with respect to standard quantum approaches. Preliminary calculations based on this scheme are reported here. Encouraging results are obtained since no significant lost of accuracy is noted on going from the ab initio to the molecular mechanics potential energy surface.

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Using a gaussian Lobe basis set nearly cquivalcnt to the double-zeta Sl;lter type orbital basis set, the principal force constants and rhe derivatives of the electric dipole moment are nIcuIated. The force constants are found to be in scltisktory agreement with csperimentol