Forecasting Data from Periodic Systems of Molecules, and Other Systematics, Using Regression and Neural Networks

Details Forecasting Data from Periodic Systems of Molecules, and Other Systematics, Using Regression and Neural Networks Forecasting Data from Periodic Systems of Molecules, and Other Systematics, Using Regression and Neural Networks

Jun 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006aas...208.1903h&link_type=abstract

American Astronomical Society Meeting 208, #19.03; Bulletin of the American Astronomical Society, Vol. 38, p.100

Astronomy and Astrophysics

Astronomy

Scientific paper

Early interpolations of intensity constants led to constructing a periodic system of diatomic molecules, analogous to the element periodic chart, and testing it against data of many properties. The axes of this system (the period and group numbers of the two atoms) have been employed to forecast various data using regression and neural networks. Kong has constructed a periodic system for triatomic molecules. Periodic behavior is also seen in many-atom species and data forecasts have resulted. The axes employed are the number of substituents (e.g. of halogens substituted in benzenes) or of added ligands (e.g. of oxides of transition metals); and the period number of the central, substituted, or ligand species. It is hoped that the spectroscopists will suggest planetary, stellar, and interstellar molecules for which estimated data, obtainable with these methods, are of interest to their community.R. Hefferlin and L. A. Kuznetsova, “Systematics of Diatomic Molecular Transition Moments,” J. Quant. Spectr. Radiative Transf. 62 (1999) 765-774.Ray Hefferlin, W. Bradford Davis, and Jason Ileto, “An Atlas of Forecasted Molecular Data I: Internuclear Separations of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State,” J. Chem. Inf. Comput. Sci. 43 (2002) 622-628.W. Bradford Davis and Ray Hefferlin, “An Atlas of Forecasted Molecular Data II: Vibration frequencies of Main-Group and Transition-Metal Neutral Gas-Phase Diatomic Molecules in the Ground State,” J. Chem. Inf. Comput. Sci., in press.F.-A. Kong, in R. Hefferlin, Periodic Systems of Molecules and their Relation to the Systematic Analysis of Molecular Data, Edwin Mellen Press, Lewiston, New York, 1989, Chapter 11.Ken Luk, Ray Hefferlin, and Gabriel Johnson, “How Deep in Molecular Space can Periodicity be Found?” World Science and Engineering Academy and Society 9th WSEAS CSCC Multiconference, Vouliagmeni, Athens, Greece, July 13, 2005.

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