Abstract
Predicting the vibrational spectra of organic molecules requires accurate transferable force constants and dipole moment derivatives. Accurate quadratic force constants are difficult to obtain from experiment or from theory alone for larger molecules. However, a judicious combination of the two via empirical scale factors leads to excellent results: this is the Scaled Quantum Mechanical (SQM) force field. The recent dramatic expansion of computing power allows calculations for fairly large systems. Nevertheless, it is neither convenient nor quite feasible to carry out ab initio calculations for every system of interest. For this reason, we have embarked on a program of assembling a database of empirically corrected ab initio force constants and dipole moment derivatives for a variety of basic organic compounds. From this database, it will be possible to predict the spectra of unknown substances with a modest effort, utilizing the transferability of these quantities. The questions of the development of the database, and the method of spectral synthesis is discussed.
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Pulay, P., Zhou, X., Fogarasi, G. (1993). Development of an Ab Initio Based Database of Vibrational Force Fields for Organic Molecules. In: Fausto, R. (eds) Recent Experimental and Computational Advances in Molecular Spectroscopy. NATO ASI Series, vol 406. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1974-0_6
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DOI: https://doi.org/10.1007/978-94-011-1974-0_6
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