First presenter Co-presenter(s)
Name :  J. F. Ogilvie * Name:   
E-mail: E-mail:  
Affiliation: Simon Fraser University Name:   
Department: Department of Mathematics, Centre for Experimental and Constructive Mathematics  E-mail:    
City: Name:   
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Country: Canada Name:   
Talk
Number:		 05-02  E-mail:    
Session: 5- Chemistry and Computer Algebra Schedule:
 
Room:		 Saturday, 11:00
 
B-2624
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Title of
presentation:		 Fourier transforms in chemistry – diffraction and spectrometric applications
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Abstract:

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We employ Maple’s ability to compute symbolic Fourier transforms of continuous curves to extract essential chemical information from interferograms produced with contemporary laboratory instruments. An interferogram is a function in the distance or time domain produced from the interference of waves, of which Fourier transformation into the wavenumber or frequency domain yields a distribution or spectrum that contains precise information about molecular structure and properties. We describe in turn each of four prototypical applications of continuous Fourier transforms – applied to diverse signals from coherent electron scattering, coherent xray scattering, microwave emission and infrared absorption – and then demonstrate how the capabilities of software for computer algebra enable the derivation of information in a chemically meaningful form. We distinguish between Fourier exponential, cosine and sine transforms that yield novel complementary information about molecular properties.