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Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices
Helen Chadwick 
Physical Chemistry Chemical Physics, Volume: 26, Issue: 29, Pages: 19630 - 19645
Swansea University Author:
Helen Chadwick
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DOI (Published version): 10.1039/d4cp01785d
Abstract
A recently developed magnetic molecular interferometry technique allows the experimental determination of how the amplitudes and phases of the molecular wave-function change during the collision of a gas phase molecule with a surface. This information, quantified by a scattering-matrix, provides a v...
| Published in: | Physical Chemistry Chemical Physics |
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| ISSN: | 1463-9076 1463-9084 |
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Royal Society of Chemistry (RSC)
2024
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| URI: | https://cronfa.swan.ac.uk/Record/cronfa66708 |
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<?xml version="1.0" encoding="utf-8"?><rfc1807 xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema"><bib-version>v2</bib-version><id>66708</id><entry>2024-06-12</entry><title>Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices</title><swanseaauthors><author><sid>8ff1942a68a875f00d473d51aa4947a1</sid><ORCID>0000-0003-4119-6903</ORCID><firstname>Helen</firstname><surname>Chadwick</surname><name>Helen Chadwick</name><active>true</active><ethesisStudent>false</ethesisStudent></author></swanseaauthors><date>2024-06-12</date><deptcode>EAAS</deptcode><abstract>A recently developed magnetic molecular interferometry technique allows the experimental determination of how the amplitudes and phases of the molecular wave-function change during the collision of a gas phase molecule with a surface. This information, quantified by a scattering-matrix, provides a very stringent benchmark for developing accurate theoretical models as they can also be determined from scattering calculations and are particularly sensitive to the underlying interaction potential. However, the value of this comparison is necessarily limited by the accuracy with which an empirical scattering-matrix can be extracted from the experimental data. This paper presents the methods used to analyse the measurements and uses simulations to determine how various uncertainties in modelling the different magnetic elements which make up the beamline of the apparatus affect the accuracy with which the scattering-matrix can be extracted. It is shown that when signals have a noise level which corresponds to on the order of 1% of the oscillation amplitude, the uncertainties in the modelling do not significantly affect the ability to extract the scattering-matrix elements, with the error in the extracted values increasing to a few percent as the noise in the signals is increased to 10% of the oscillation amplitude. This therefore gives an estimate of the accuracy of the parameters that can be obtained from future measurements.</abstract><type>Journal Article</type><journal>Physical Chemistry Chemical Physics</journal><volume>26</volume><journalNumber>29</journalNumber><paginationStart>19630</paginationStart><paginationEnd>19645</paginationEnd><publisher>Royal Society of Chemistry (RSC)</publisher><placeOfPublication/><isbnPrint/><isbnElectronic/><issnPrint>1463-9076</issnPrint><issnElectronic>1463-9084</issnElectronic><keywords/><publishedDay>11</publishedDay><publishedMonth>6</publishedMonth><publishedYear>2024</publishedYear><publishedDate>2024-06-11</publishedDate><doi>10.1039/d4cp01785d</doi><url/><notes/><college>COLLEGE NANME</college><department>Engineering and Applied Sciences School</department><CollegeCode>COLLEGE CODE</CollegeCode><DepartmentCode>EAAS</DepartmentCode><institution>Swansea University</institution><apcterm>SU Library paid the OA fee (TA Institutional Deal)</apcterm><funders>Swansea University;
Engineering and Physical Sciences Research Council; H2020 European Research Council</funders><projectreference/><lastEdited>2024-07-25T12:05:28.6667758</lastEdited><Created>2024-06-12T08:30:39.2202705</Created><path><level id="1">Faculty of Science and Engineering</level><level id="2">School of Engineering and Applied Sciences - Chemistry</level></path><authors><author><firstname>Helen</firstname><surname>Chadwick</surname><orcid>0000-0003-4119-6903</orcid><order>1</order></author></authors><documents><document><filename>66708__30953__d892e6275b144c92bbdd76e6aa6e31d2.pdf</filename><originalFilename>66708.VoR.pdf</originalFilename><uploaded>2024-07-23T15:46:53.5516941</uploaded><type>Output</type><contentLength>5626835</contentLength><contentType>application/pdf</contentType><version>Version of Record</version><cronfaStatus>true</cronfaStatus><documentNotes>This article is licensed under a CC-BY 3.0 Unported Licence.</documentNotes><copyrightCorrect>true</copyrightCorrect><language>eng</language><licence>http://creativecommons.org/licenses/by/3.0/</licence></document></documents><OutputDurs/></rfc1807> |
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v2 66708 2024-06-12 Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices 8ff1942a68a875f00d473d51aa4947a1 0000-0003-4119-6903 Helen Chadwick Helen Chadwick true false 2024-06-12 EAAS A recently developed magnetic molecular interferometry technique allows the experimental determination of how the amplitudes and phases of the molecular wave-function change during the collision of a gas phase molecule with a surface. This information, quantified by a scattering-matrix, provides a very stringent benchmark for developing accurate theoretical models as they can also be determined from scattering calculations and are particularly sensitive to the underlying interaction potential. However, the value of this comparison is necessarily limited by the accuracy with which an empirical scattering-matrix can be extracted from the experimental data. This paper presents the methods used to analyse the measurements and uses simulations to determine how various uncertainties in modelling the different magnetic elements which make up the beamline of the apparatus affect the accuracy with which the scattering-matrix can be extracted. It is shown that when signals have a noise level which corresponds to on the order of 1% of the oscillation amplitude, the uncertainties in the modelling do not significantly affect the ability to extract the scattering-matrix elements, with the error in the extracted values increasing to a few percent as the noise in the signals is increased to 10% of the oscillation amplitude. This therefore gives an estimate of the accuracy of the parameters that can be obtained from future measurements. Journal Article Physical Chemistry Chemical Physics 26 29 19630 19645 Royal Society of Chemistry (RSC) 1463-9076 1463-9084 11 6 2024 2024-06-11 10.1039/d4cp01785d COLLEGE NANME Engineering and Applied Sciences School COLLEGE CODE EAAS Swansea University SU Library paid the OA fee (TA Institutional Deal) Swansea University; Engineering and Physical Sciences Research Council; H2020 European Research Council 2024-07-25T12:05:28.6667758 2024-06-12T08:30:39.2202705 Faculty of Science and Engineering School of Engineering and Applied Sciences - Chemistry Helen Chadwick 0000-0003-4119-6903 1 66708__30953__d892e6275b144c92bbdd76e6aa6e31d2.pdf 66708.VoR.pdf 2024-07-23T15:46:53.5516941 Output 5626835 application/pdf Version of Record true This article is licensed under a CC-BY 3.0 Unported Licence. true eng http://creativecommons.org/licenses/by/3.0/ |
| title |
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices |
| spellingShingle |
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices Helen Chadwick |
| title_short |
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices |
| title_full |
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices |
| title_fullStr |
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices |
| title_full_unstemmed |
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices |
| title_sort |
Characterisation of magnetic atomic and molecular beamlines for the extraction of empirical scattering-matrices |
| author_id_str_mv |
8ff1942a68a875f00d473d51aa4947a1 |
| author_id_fullname_str_mv |
8ff1942a68a875f00d473d51aa4947a1_***_Helen Chadwick |
| author |
Helen Chadwick |
| author2 |
Helen Chadwick |
| format |
Journal article |
| container_title |
Physical Chemistry Chemical Physics |
| container_volume |
26 |
| container_issue |
29 |
| container_start_page |
19630 |
| publishDate |
2024 |
| institution |
Swansea University |
| issn |
1463-9076 1463-9084 |
| doi_str_mv |
10.1039/d4cp01785d |
| publisher |
Royal Society of Chemistry (RSC) |
| college_str |
Faculty of Science and Engineering |
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|
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facultyofscienceandengineering |
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Faculty of Science and Engineering |
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facultyofscienceandengineering |
| hierarchy_parent_title |
Faculty of Science and Engineering |
| department_str |
School of Engineering and Applied Sciences - Chemistry{{{_:::_}}}Faculty of Science and Engineering{{{_:::_}}}School of Engineering and Applied Sciences - Chemistry |
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1 |
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0 |
| description |
A recently developed magnetic molecular interferometry technique allows the experimental determination of how the amplitudes and phases of the molecular wave-function change during the collision of a gas phase molecule with a surface. This information, quantified by a scattering-matrix, provides a very stringent benchmark for developing accurate theoretical models as they can also be determined from scattering calculations and are particularly sensitive to the underlying interaction potential. However, the value of this comparison is necessarily limited by the accuracy with which an empirical scattering-matrix can be extracted from the experimental data. This paper presents the methods used to analyse the measurements and uses simulations to determine how various uncertainties in modelling the different magnetic elements which make up the beamline of the apparatus affect the accuracy with which the scattering-matrix can be extracted. It is shown that when signals have a noise level which corresponds to on the order of 1% of the oscillation amplitude, the uncertainties in the modelling do not significantly affect the ability to extract the scattering-matrix elements, with the error in the extracted values increasing to a few percent as the noise in the signals is increased to 10% of the oscillation amplitude. This therefore gives an estimate of the accuracy of the parameters that can be obtained from future measurements. |
| published_date |
2024-06-11T12:05:28Z |
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1805548811056054272 |
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11.035874 |