Dasgupta, Siddharth and Goddard, William A., III (1989) Hessian-biased force fields from combining theory and experiment. Journal of Chemical Physics, 90 (12). pp. 7207-7215. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:DASjcp89
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We describe a new approach of combining experimental and theoretical information to develop accurate valence force fields. We combine the Hessian from ab initio calculations with the structural and spectroscopic data from experiment to generate a new Hessian that is used for extracting force fields. Emphasis is placed on obtaining accurate geometries and accurate frequencies. This technique is illustrated by calculations on formaldehyde, formate anion, thioformaldehyde, carbonyl chloride, and carbonyl fluoride.
|Additional Information:||Copyright © 1989 American Institute of Physics. Received 3 January 1989; accepted 16 February 1989. We would like to thank Dr. Gilles Ohanessian for helpful discussions. Funding for this research was provided by a grant from the Air Force Office of Scientific Research (No. AFOSR-88-0051) and by a grant from Imperial Chemical Industries, Cleveland, England. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7898.|
|Subject Keywords:||AB INITIO CALCULATIONS, FORCE CONSTANTS, QUANTUM CHEMISTRY, FORMALDEHYDE, ORGANIC SULFUR COMPOUNDS, ORGANIC CHLORINE COMPOUNDS, ORGANIC FLUORINE COMPOUNDS, VIBRATIONAL STATES, VALENCE|
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|Deposited On:||27 Jul 2008 06:30|
|Last Modified:||26 Dec 2012 10:11|
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