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Harmonic IR spectra from empirical force fields and ab initio dipole‐moment derivatives
Author(s) -
Mathieu Didier,
Simonetti Philippe
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:6<705::aid-qua2>3.0.co;2-z
Subject(s) - dipole , ab initio , moment (physics) , spectral line , chemistry , infrared , ab initio quantum chemistry methods , force field (fiction) , harmonic , potential energy surface , potential energy , quantum , infrared spectroscopy , atomic physics , computational chemistry , molecular physics , physics , quantum mechanics , molecule
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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 705–711, 1998