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Hessian-biased force fields from combining theory and experiment

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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Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.456250DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/90/7207/1PublisherUNSPECIFIED
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.
Funders:
Funding AgencyGrant Number
Air Force Office of Scientific ResearchAFOSR-88-0051
Imperical Chemical IndustriesUNSPECIFIED
Subject Keywords:AB INITIO CALCULATIONS, FORCE CONSTANTS, QUANTUM CHEMISTRY, FORMALDEHYDE, ORGANIC SULFUR COMPOUNDS, ORGANIC CHLORINE COMPOUNDS, ORGANIC FLUORINE COMPOUNDS, VIBRATIONAL STATES, VALENCE
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics7898
Record Number:CaltechAUTHORS:DASjcp89
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:DASjcp89
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11241
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:27 Jul 2008 06:30
Last Modified:26 Dec 2012 10:11

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