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:   
State/Province:   E-mail:    
Country: Canada Name:   
05-02  E-mail:    
Session: 5- Chemistry and Computer Algebra Schedule:
Saturday, 11:00
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Title of
Fourier transforms in chemistry – diffraction and spectrometric applications
More details on this talk

More details on this talk

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.