Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?

X-ray absorption (XA) spectra have been computed based on water structures obtained from a recent fit to x-ray and neutron diffraction data using models ranging from symmetrical to asymmetrical local coordination of the water molecules [A. K. Soper, J. Phys.: Condens. Matter 17, S3273 (2005)]. It is...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2006-12, Vol.125 (24), p.244510-244510
Hauptverfasser: Leetmaa, Mikael, Ljungberg, Mathias, Ogasawara, Hirohito, Odelius, Michael, Näslund, Lars-Ake, Nilsson, Anders, Pettersson, Lars G M
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 244510
container_issue 24
container_start_page 244510
container_title The Journal of chemical physics
container_volume 125
creator Leetmaa, Mikael
Ljungberg, Mathias
Ogasawara, Hirohito
Odelius, Michael
Näslund, Lars-Ake
Nilsson, Anders
Pettersson, Lars G M
description X-ray absorption (XA) spectra have been computed based on water structures obtained from a recent fit to x-ray and neutron diffraction data using models ranging from symmetrical to asymmetrical local coordination of the water molecules [A. K. Soper, J. Phys.: Condens. Matter 17, S3273 (2005)]. It is found that both the obtained symmetric and asymmetric structural models of water give similar looking XA spectra, which do not match the experiment. The fitted models both contain unphysical structures that are allowed by the diffraction data, where, e.g., hydrogen-hydrogen interactions may occur. A modification to the asymmetric model, in which the non-hydrogen-bonded OH intramolecular distance is allowed to become shorter while the bonded OH distance becomes longer, improves the situation somewhat, but the overall agreement is still unsatisfactory. The electric field (E-field) distributions and infrared (IR) spectra are also calculated using two established theoretical approaches, which, however, show significant discrepancies in their predictions for the asymmetric structural models. Both approaches predict the Raman spectrum of the symmetric model fitted to the diffraction data to be significantly blueshifted compared to experiment. At the moment no water model exists that can equally well describe IR/Raman, x-ray absorption spectroscopy, and diffraction data.
doi_str_mv 10.1063/1.2408419
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_68281630</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>68281630</sourcerecordid><originalsourceid>FETCH-LOGICAL-c283t-4d4e7fc293269586e100a0e58e732bba2b8fa4547e7bf67e3dc50f4b8096c823</originalsourceid><addsrcrecordid>eNpFkEFLHTEUhYNY6qvton9AshJcjN4kM5lkJSK1LQiF4n64SW7ayJvMM8nDvn_vqz5wdRbnO2fxMfZVwKUAra7EpezB9MIesZUAY7tRWzhmKwApOqtBn7BPtT4CgBhl_5GdiFFYqwazYrubQryQp9z4MzYqfF4CrStfXMOUKXC34zG1lvIfHlKMBX1LS-YBG3K_5Jpqex2n9penvO8LhavfOGPmmAP_1xXccXR1KZvXYd2QbwWvP7MPEdeVvhzylD3cfXu4_dHd__r-8_bmvvPSqNb1oacxemmV1HYwmgQAAg2GRiWdQ-lMxH7oRxpd1COp4AeIvTNgtTdSnbLzt9tNWZ62VNs0p-ppvcZMy7ZO2kgjtII9ePEG-rLUWihOm5JmLLtJwPRf8ySmg-Y9e3Y43bqZwjt58KpeAFyyeQU</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>68281630</pqid></control><display><type>article</type><title>Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?</title><source>AIP Journals Complete</source><source>AIP Digital Archive</source><creator>Leetmaa, Mikael ; Ljungberg, Mathias ; Ogasawara, Hirohito ; Odelius, Michael ; Näslund, Lars-Ake ; Nilsson, Anders ; Pettersson, Lars G M</creator><creatorcontrib>Leetmaa, Mikael ; Ljungberg, Mathias ; Ogasawara, Hirohito ; Odelius, Michael ; Näslund, Lars-Ake ; Nilsson, Anders ; Pettersson, Lars G M</creatorcontrib><description>X-ray absorption (XA) spectra have been computed based on water structures obtained from a recent fit to x-ray and neutron diffraction data using models ranging from symmetrical to asymmetrical local coordination of the water molecules [A. K. Soper, J. Phys.: Condens. Matter 17, S3273 (2005)]. It is found that both the obtained symmetric and asymmetric structural models of water give similar looking XA spectra, which do not match the experiment. The fitted models both contain unphysical structures that are allowed by the diffraction data, where, e.g., hydrogen-hydrogen interactions may occur. A modification to the asymmetric model, in which the non-hydrogen-bonded OH intramolecular distance is allowed to become shorter while the bonded OH distance becomes longer, improves the situation somewhat, but the overall agreement is still unsatisfactory. The electric field (E-field) distributions and infrared (IR) spectra are also calculated using two established theoretical approaches, which, however, show significant discrepancies in their predictions for the asymmetric structural models. Both approaches predict the Raman spectrum of the symmetric model fitted to the diffraction data to be significantly blueshifted compared to experiment. At the moment no water model exists that can equally well describe IR/Raman, x-ray absorption spectroscopy, and diffraction data.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2408419</identifier><identifier>PMID: 17199358</identifier><language>eng</language><publisher>United States</publisher><ispartof>The Journal of chemical physics, 2006-12, Vol.125 (24), p.244510-244510</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c283t-4d4e7fc293269586e100a0e58e732bba2b8fa4547e7bf67e3dc50f4b8096c823</citedby><cites>FETCH-LOGICAL-c283t-4d4e7fc293269586e100a0e58e732bba2b8fa4547e7bf67e3dc50f4b8096c823</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27903,27904</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/17199358$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Leetmaa, Mikael</creatorcontrib><creatorcontrib>Ljungberg, Mathias</creatorcontrib><creatorcontrib>Ogasawara, Hirohito</creatorcontrib><creatorcontrib>Odelius, Michael</creatorcontrib><creatorcontrib>Näslund, Lars-Ake</creatorcontrib><creatorcontrib>Nilsson, Anders</creatorcontrib><creatorcontrib>Pettersson, Lars G M</creatorcontrib><title>Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>X-ray absorption (XA) spectra have been computed based on water structures obtained from a recent fit to x-ray and neutron diffraction data using models ranging from symmetrical to asymmetrical local coordination of the water molecules [A. K. Soper, J. Phys.: Condens. Matter 17, S3273 (2005)]. It is found that both the obtained symmetric and asymmetric structural models of water give similar looking XA spectra, which do not match the experiment. The fitted models both contain unphysical structures that are allowed by the diffraction data, where, e.g., hydrogen-hydrogen interactions may occur. A modification to the asymmetric model, in which the non-hydrogen-bonded OH intramolecular distance is allowed to become shorter while the bonded OH distance becomes longer, improves the situation somewhat, but the overall agreement is still unsatisfactory. The electric field (E-field) distributions and infrared (IR) spectra are also calculated using two established theoretical approaches, which, however, show significant discrepancies in their predictions for the asymmetric structural models. Both approaches predict the Raman spectrum of the symmetric model fitted to the diffraction data to be significantly blueshifted compared to experiment. At the moment no water model exists that can equally well describe IR/Raman, x-ray absorption spectroscopy, and diffraction data.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><recordid>eNpFkEFLHTEUhYNY6qvton9AshJcjN4kM5lkJSK1LQiF4n64SW7ayJvMM8nDvn_vqz5wdRbnO2fxMfZVwKUAra7EpezB9MIesZUAY7tRWzhmKwApOqtBn7BPtT4CgBhl_5GdiFFYqwazYrubQryQp9z4MzYqfF4CrStfXMOUKXC34zG1lvIfHlKMBX1LS-YBG3K_5Jpqex2n9penvO8LhavfOGPmmAP_1xXccXR1KZvXYd2QbwWvP7MPEdeVvhzylD3cfXu4_dHd__r-8_bmvvPSqNb1oacxemmV1HYwmgQAAg2GRiWdQ-lMxH7oRxpd1COp4AeIvTNgtTdSnbLzt9tNWZ62VNs0p-ppvcZMy7ZO2kgjtII9ePEG-rLUWihOm5JmLLtJwPRf8ySmg-Y9e3Y43bqZwjt58KpeAFyyeQU</recordid><startdate>20061228</startdate><enddate>20061228</enddate><creator>Leetmaa, Mikael</creator><creator>Ljungberg, Mathias</creator><creator>Ogasawara, Hirohito</creator><creator>Odelius, Michael</creator><creator>Näslund, Lars-Ake</creator><creator>Nilsson, Anders</creator><creator>Pettersson, Lars G M</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20061228</creationdate><title>Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?</title><author>Leetmaa, Mikael ; Ljungberg, Mathias ; Ogasawara, Hirohito ; Odelius, Michael ; Näslund, Lars-Ake ; Nilsson, Anders ; Pettersson, Lars G M</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c283t-4d4e7fc293269586e100a0e58e732bba2b8fa4547e7bf67e3dc50f4b8096c823</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2006</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Leetmaa, Mikael</creatorcontrib><creatorcontrib>Ljungberg, Mathias</creatorcontrib><creatorcontrib>Ogasawara, Hirohito</creatorcontrib><creatorcontrib>Odelius, Michael</creatorcontrib><creatorcontrib>Näslund, Lars-Ake</creatorcontrib><creatorcontrib>Nilsson, Anders</creatorcontrib><creatorcontrib>Pettersson, Lars G M</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Leetmaa, Mikael</au><au>Ljungberg, Mathias</au><au>Ogasawara, Hirohito</au><au>Odelius, Michael</au><au>Näslund, Lars-Ake</au><au>Nilsson, Anders</au><au>Pettersson, Lars G M</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2006-12-28</date><risdate>2006</risdate><volume>125</volume><issue>24</issue><spage>244510</spage><epage>244510</epage><pages>244510-244510</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>X-ray absorption (XA) spectra have been computed based on water structures obtained from a recent fit to x-ray and neutron diffraction data using models ranging from symmetrical to asymmetrical local coordination of the water molecules [A. K. Soper, J. Phys.: Condens. Matter 17, S3273 (2005)]. It is found that both the obtained symmetric and asymmetric structural models of water give similar looking XA spectra, which do not match the experiment. The fitted models both contain unphysical structures that are allowed by the diffraction data, where, e.g., hydrogen-hydrogen interactions may occur. A modification to the asymmetric model, in which the non-hydrogen-bonded OH intramolecular distance is allowed to become shorter while the bonded OH distance becomes longer, improves the situation somewhat, but the overall agreement is still unsatisfactory. The electric field (E-field) distributions and infrared (IR) spectra are also calculated using two established theoretical approaches, which, however, show significant discrepancies in their predictions for the asymmetric structural models. Both approaches predict the Raman spectrum of the symmetric model fitted to the diffraction data to be significantly blueshifted compared to experiment. At the moment no water model exists that can equally well describe IR/Raman, x-ray absorption spectroscopy, and diffraction data.</abstract><cop>United States</cop><pmid>17199358</pmid><doi>10.1063/1.2408419</doi><tpages>1</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2006-12, Vol.125 (24), p.244510-244510
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_miscellaneous_68281630
source AIP Journals Complete; AIP Digital Archive
title Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-26T21%3A10%3A22IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Are%20recent%20water%20models%20obtained%20by%20fitting%20diffraction%20data%20consistent%20with%20infrared/Raman%20and%20x-ray%20absorption%20spectra?&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Leetmaa,%20Mikael&rft.date=2006-12-28&rft.volume=125&rft.issue=24&rft.spage=244510&rft.epage=244510&rft.pages=244510-244510&rft.issn=0021-9606&rft.eissn=1089-7690&rft_id=info:doi/10.1063/1.2408419&rft_dat=%3Cproquest_cross%3E68281630%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=68281630&rft_id=info:pmid/17199358&rfr_iscdi=true