High resolution spectroscopy of the van der waals molecules NaAr and NaKr

1990 ◽  
Vol 67 (3-4) ◽  
pp. 351-357
Author(s):  
D. Zimmermann
Keyword(s):  
High Resolution ◽  
Van Der Waals ◽  
High Resolution Spectroscopy ◽  
Van Der Waals Molecules

High-resolution spectroscopy of 4-fluorostyrene-rare gas van der Waals complexes: Results and comparison with theoretical calculations

1998 ◽  
Vol 108 (5) ◽  
pp. 1836-1850 ◽  
Author(s):  
N. M. Lakin ◽  
G. Pietraperzia ◽  
M. Becucci ◽  
E. Castellucci ◽  
M. Coreno ◽  
...  
Keyword(s):  
High Resolution ◽  
Theoretical Calculations ◽  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
High Resolution Spectroscopy ◽  
Rare Gas

High resolution spectroscopy of the ν3band of the van der Waals complex Ar—DCOOH

2003 ◽  
Vol 101 (10) ◽  
pp. 1511-1515
Author(s):  
FRANK MADEJA ◽  
ANDREAS HECKER ◽  
SIMON EBBINGHAUS ◽  
MARTINA HAVENITH
Keyword(s):  
High Resolution ◽  
Van Der Waals ◽  
High Resolution Spectroscopy ◽  
Van Der Waals Complex

New applications of the genetic algorithm for the interpretation of high-resolution spectra

2004 ◽  
Vol 82 (6) ◽  
pp. 804-819 ◽  
Author(s):  
W Leo Meerts ◽  
Michael Schmitt ◽  
Gerrit C Groenenboom
Keyword(s):  
Genetic Algorithm ◽  
High Resolution ◽  
Van Der Waals ◽  
Computing Time ◽  
Zero Point ◽  
Building Blocks ◽  
Molecular Structures ◽  
High Resolution Spectroscopy ◽  
Van Der Waals Clusters ◽  
Point Energy

Rotationally resolved electronic spectroscopy yields a wealth of information on molecular structures in different electronic states. Unfortunately, for large molecules the spectra get rapidly very congested owing to close-lying vibronic bands, other isotopomers with similar zero-point energy shifts, or large-amplitude internal motions. A straightforward assignment of single rovibronic lines and, therefore, line position assigned fits are impossible. An alternative approach is unassigned fits of the spectra using genetic algorithms (GAs) with special cost functions for evaluation of the quality of the fit. This paper decribes the improvements we established on the GA method discussed before (J.A. Hageman, R. Wehrens, R. de Gelder, W.L. Meerts, and L.M.C. Buydens. J. Chem. Phys. 113, 7955 (2000)). In particular, we succeeded in obtaining a dramatic reduction in computing time that made it possible to apply the GA process in a large number of cases. A completely automated fit of a rotationally resolved laser-induced fluorescence spectrum without any prior knowledge of the molecular parameters can now be performed in less than 1 h. We demonstrate the power of the method on a number of typical examples such as very dense rovibronic spectra of van der Waals clusters and overlapping spectra due to different isotopomers. The discussed results demonstrate the extreme power of the GA in automated fitting and assigning of complex spectra. It opens the road to the analysis of complex spectra of biomolecules and their building blocks. Key words: high-resolution spectroscopy, genetic algorithm, biomolecules, structure, van der Waals clusters.

High resolution spectroscopy of the He79Br2 van der Waals molecule: An experimental and theoretical study

1996 ◽  
Vol 104 (10) ◽  
pp. 3501-3510 ◽  
Author(s):  
Douglas G. Jahn ◽  
William S. Barney ◽  
Jerry Cabalo ◽  
Simon G. Clement ◽  
Andreas Rohrbacher ◽  
...  
Keyword(s):  
High Resolution ◽  
Theoretical Study ◽  
Van Der Waals ◽  
High Resolution Spectroscopy
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