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Scattering of thermal He beams by crossed atomic and molecular beams. I. Sensitivity of the elastic differential cross section to the interatomic potential

Keil, Mark and Kuppermann, Aron (1978) Scattering of thermal He beams by crossed atomic and molecular beams. I. Sensitivity of the elastic differential cross section to the interatomic potential. Journal of Chemical Physics, 69 (9). pp. 3917-3930. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20120803-070731167

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Abstract

The ability of diffraction oscillations in atomic beam scattering experiments to uniquely determine interatomic potentials for highly quantal systems is examined. Assumed but realistic potentials are used to generate, by scattering calculations and incorporation of random errors, differential cross sections which are then treated as if they were ’’experimental’’ data. From these, attempts are made to recover the initial potential by varying the parameters of assumed mathematical forms different from the original one, until a best fit to the "experimental" results is obtained. It is found that the region of the interaction potential around the van der Waals minimum is accurately determined by the "measured" differential cross sections over a range of interatomic separations significantly wider than would be expected classically. It is also found, for collision energies at which the weakly repulsive wall is appreciably sampled, that the SPF–Dunham and double Morse–van der Waals types of potentials lead to accurate determinations of the interatomic potential, whereas many other mathematical forms do not. Analytical parameterizations most appropriate for obtaining accurate interatomic potentials from thermal DCS experiments, for a given highly quantal system, may depend on the collision energy used.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.437130DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v69/i9/p3917_s1PublisherUNSPECIFIED
Additional Information:© 1978 American Institute of Physics. Received 20 December 1977. Online Publication Date: 11 August 2008. This work was supported in part by a contract (No. EY-76-S-03-767) from the Department of Energy. Report Code: CALT-767P4-151. Work performed in partial fulfillment of the requirements for the Ph. D. in Chemistry at the California Institute of Technology. Contribution No. 5714. We wish to thank Ambassador College for generous use of its computing facilities.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)EY-76-S-03-767
Subject Keywords: INTERATOMIC FORCES, DIFFERENTIAL CROSS SECTIONS, ELASTIC SCATTERING, HELIUM, ARGON, ATOMIC BEAMS, CROSSED BEAMS, ATOM−ATOM COLLISIONS, ATOM−MOLECULE COLLISIONS, MOLECULAR BEAMS
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics5714
Caltech Report CodeCALT-767P4-151
Issue or Number:9
Classification Code:PACS: 34.50.-s, 34.20.-b
Record Number:CaltechAUTHORS:20120803-070731167
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20120803-070731167
Official Citation:Scattering of thermal He beams by crossed atomic and molecular beams. I. Sensitivity of the elastic differential cross section to the interatomic potential Mark Keil and Aron Kuppermann J. Chem. Phys. 69, 3917 (1978); http://dx.doi.org/10.1063/1.437130
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32901
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:03 Aug 2012 15:52
Last Modified:03 Oct 2019 04:05

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