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Properties of Vibrational Energy Spectra of the Molecular Crystal-Acetanilide

✍ Scribed by Xiao-feng Pang; Xiang-rong Chen

Publisher
John Wiley and Sons
Year
2002
Tongue
English
Weight
102 KB
Volume
229
Category
Article
ISSN
0370-1972

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Transfer of molecular property tensors i
Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra
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## Ε½ . A direct transfer of Cartesian molecular force fields FF and electric property tensors is tested on model systems and compared to transfer in internal coordinates with an aim to improve simulation of vibrational spectra for larger molecules. This Cartesian transformation can be implemented

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Use of vibrational spectra for the determination of first-order molecular hyperpolarizabilities of push–pull polyenes as function of structural parameters
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Experimental data on the nonlinear optical molecular hyperpolarizabilities of push-pull polyenes (measured with the vibrational method recently proposed) are presented and discussed. The analysis of the results and the interpretation of the spectral features allow us to establish structure-property