Rotationally Resolved Electronic Spectroscopy and Automatic Assignment Techniques using Evolutionary Algorithms
作者： Michael Schmitt , W. Leo Meerts
DOI: 10.1002/9780470749593.HRS056
关键词:
摘要: The usefulness of an evolutionary algorithm (EA)-based approach to the automated evaluation molecular parameters from various kinds spectra is shown. applicability method ranges rotationally resolved electronic spectroscopy large molecules nuclear magnetic resonance (NMR) molecules, which are partially oriented in anisotropic liquid-crystalline environment. application both genetic (GA) and evolution strategy (ES) approaches for assignment complex necessity fitting meta parameters, not related model describing discussed. Examples possible applications comprise rovibronic aromatic water clusters, hetero- homo-dimers, rovibrational NH stretching vibrations different tautomers benzotriazole, NMR spectrum p-bromo-biphenyl dissolved a nematic crystal. Keywords: automated analysis; evolutionary algorithms; high-resolution UV spectroscopy; structure; liquid crystal
ru.nl
sci-hub.st 参考文章(59)
Giacinto Scoles, Atomic and Molecular Beam Methods Oxford University Press. ,(1988)
John H. Holland, Adaptation in natural and artificial systems ,(1992)
Ingo Rechenberg, Evolutionsstrategie : Optimierung technischer Systeme nach Prinzipien der biologischen Evolution Frommann-Holzboog. ,(1973)
Nikolaus Hansen, Stefan Kern, Evaluating the CMA Evolution Strategy on Multimodal Test Functions parallel problem solving from nature. pp. 282- 291 ,(2004) , 10.1007/978-3-540-30217-9_29
Karen Remmers, Erko Jalviste, Ivan Mistrı́k, Giel Berden, W. Leo Meerts, INTERNAL ROTATION EFFECTS IN THE ROTATIONALLY RESOLVED S1(1LB)S0 ORIGIN BANDS OF 3-METHYLINDOLE AND 5-METHYLINDOLE Journal of Chemical Physics. ,vol. 108, pp. 8436- 8445 ,(1998) , 10.1063/1.476271
Andreas Müller, Francis Talbot, Samuel Leutwyler, S1/S2 exciton splitting in the (2-pyridone)2 dimer The Journal of Chemical Physics. ,vol. 116, pp. 2836- 2847 ,(2002) , 10.1063/1.1434987
Marcel Snels, Veronika Horká-Zelenková, Hans Hollenstein, Martin Quack, High-Resolution FTIR and Diode Laser Spectroscopy of Supersonic Jets Handbook of High-resolution Spectroscopy. ,(2011) , 10.1002/9780470749593.HRS044
Yonghoon Lee, Michael Schmitt, Karl Kleinermanns, Bongsoo Kim, Observation of ultraviolet rotational band contours of the DNA base adenine: Determination of the transition moment. Journal of Physical Chemistry A. ,vol. 110, pp. 11819- 11823 ,(2006) , 10.1021/JP063890Z
Yenchune R. Wu, Donald H. Levy, Determination of the geometry of deuterated tryptamine by rotationally resolved electronic spectroscopy Journal of Chemical Physics. ,vol. 91, pp. 5278- 5284 ,(1989) , 10.1063/1.457573
Julio Casado, Lise Nygaard, G Ole Sørensen, None, Microwave spectra of isotopic benzonitriles. Refined molecular structure of benzonitrile Journal of Molecular Structure. ,vol. 8, pp. 211- 224 ,(1971) , 10.1016/0022-2860(71)80056-X