Solvation effects on the vibrational modes in hydrated bicarbonate clusters
HCO 3 − (H 2 O) n clusters provide a model system to understand the solvation interaction between the bicarbonate ion and water. Based on harmonic analysis, ab initio molecular dynamics simulations, and comparison with infrared multiple photon dissociation spectra and with previous results on H 2 PO...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2018, Vol.2 (6), p.4571-4578 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Kong, Xiangtao Sun, Shou-Tian Jiang, Ling Liu, Zhi-Feng |
| description | HCO
3
−
(H
2
O)
n
clusters provide a model system to understand the solvation interaction between the bicarbonate ion and water. Based on harmonic analysis,
ab initio
molecular dynamics simulations, and comparison with infrared multiple photon dissociation spectra and with previous results on H
2
PO
4
−
(H
2
O)
n
, the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
are analyzed. Hydrogen bond interactions have a significant impact on the vibration, especially when a hydrogen atom is directly involved in a particular mode. The COH bending mode is flattened, when the COH group is solvated by water molecules. The emergence of broad water libration modes indicates the aggregation of water molecules and the formation of a surface structure with bicarbonate on the surface.
Harmonic analysis and
ab initio
molecular dynamics simulations reveal the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
. |
| doi_str_mv | 10.1039/c7cp08382c |
| format | Article |
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3
−
(H
2
O)
n
clusters provide a model system to understand the solvation interaction between the bicarbonate ion and water. Based on harmonic analysis,
ab initio
molecular dynamics simulations, and comparison with infrared multiple photon dissociation spectra and with previous results on H
2
PO
4
−
(H
2
O)
n
, the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
are analyzed. Hydrogen bond interactions have a significant impact on the vibration, especially when a hydrogen atom is directly involved in a particular mode. The COH bending mode is flattened, when the COH group is solvated by water molecules. The emergence of broad water libration modes indicates the aggregation of water molecules and the formation of a surface structure with bicarbonate on the surface.
Harmonic analysis and
ab initio
molecular dynamics simulations reveal the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c7cp08382c</identifier><identifier>PMID: 29376543</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Carbonates ; Clusters ; Computer simulation ; Fourier analysis ; Harmonic analysis ; Hydrogen bonds ; Infrared analysis ; Infrared spectra ; Libration ; Molecular dynamics ; Solvation ; Surface structure ; Vibration analysis ; Water chemistry</subject><ispartof>Physical chemistry chemical physics : PCCP, 2018, Vol.2 (6), p.4571-4578</ispartof><rights>Copyright Royal Society of Chemistry 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c337t-572c1ed0f70e26659519411ef63e44133c13b0e5454f8d79845c6f63e8c057cd3</citedby><cites>FETCH-LOGICAL-c337t-572c1ed0f70e26659519411ef63e44133c13b0e5454f8d79845c6f63e8c057cd3</cites><orcidid>0000-0002-8485-8893</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,4010,27900,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29376543$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kong, Xiangtao</creatorcontrib><creatorcontrib>Sun, Shou-Tian</creatorcontrib><creatorcontrib>Jiang, Ling</creatorcontrib><creatorcontrib>Liu, Zhi-Feng</creatorcontrib><title>Solvation effects on the vibrational modes in hydrated bicarbonate clusters</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>HCO
3
−
(H
2
O)
n
clusters provide a model system to understand the solvation interaction between the bicarbonate ion and water. Based on harmonic analysis,
ab initio
molecular dynamics simulations, and comparison with infrared multiple photon dissociation spectra and with previous results on H
2
PO
4
−
(H
2
O)
n
, the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
are analyzed. Hydrogen bond interactions have a significant impact on the vibration, especially when a hydrogen atom is directly involved in a particular mode. The COH bending mode is flattened, when the COH group is solvated by water molecules. The emergence of broad water libration modes indicates the aggregation of water molecules and the formation of a surface structure with bicarbonate on the surface.
Harmonic analysis and
ab initio
molecular dynamics simulations reveal the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
.</description><subject>Carbonates</subject><subject>Clusters</subject><subject>Computer simulation</subject><subject>Fourier analysis</subject><subject>Harmonic analysis</subject><subject>Hydrogen bonds</subject><subject>Infrared analysis</subject><subject>Infrared spectra</subject><subject>Libration</subject><subject>Molecular dynamics</subject><subject>Solvation</subject><subject>Surface structure</subject><subject>Vibration analysis</subject><subject>Water chemistry</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNpdkc1Lw0AQxRdRbK1evCsLXkSI7mZ2s9mjBL-woKCeQ7KZ0JSkqbtJof-927RW8DSPeT8ezBtCzjm75Qz0nVFmyWKIQ3NAxlxEEGgWi8O9VtGInDg3Z4xxyeGYjEINKpICxuT1o61XWVe1C4pliaZz1MtuhnRV5XYwspo2bYGOVgs6Wxd-iQXNK5PZ3JsdUlP3rkPrTslRmdUOz3ZzQr4eHz6T52D69vSS3E8DA6C6QKrQcCxYqRiGUSS15FpwjmUEKAQHMBxyhlJIUcaF0rGQJtqYsWFSmQIm5Hqbu7Ttd4-uS5vKGazrbIFt71KuNTB_eyw9evUPnbe99Se5NGTctxTygbrZUsa2zlks06WtmsyuU87STcVpopL3oeLEw5e7yD5vsNijv5164GILWGf27t-P4Ad13H7m</recordid><startdate>2018</startdate><enddate>2018</enddate><creator>Kong, Xiangtao</creator><creator>Sun, Shou-Tian</creator><creator>Jiang, Ling</creator><creator>Liu, Zhi-Feng</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-8485-8893</orcidid></search><sort><creationdate>2018</creationdate><title>Solvation effects on the vibrational modes in hydrated bicarbonate clusters</title><author>Kong, Xiangtao ; Sun, Shou-Tian ; Jiang, Ling ; Liu, Zhi-Feng</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-572c1ed0f70e26659519411ef63e44133c13b0e5454f8d79845c6f63e8c057cd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Carbonates</topic><topic>Clusters</topic><topic>Computer simulation</topic><topic>Fourier analysis</topic><topic>Harmonic analysis</topic><topic>Hydrogen bonds</topic><topic>Infrared analysis</topic><topic>Infrared spectra</topic><topic>Libration</topic><topic>Molecular dynamics</topic><topic>Solvation</topic><topic>Surface structure</topic><topic>Vibration analysis</topic><topic>Water chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kong, Xiangtao</creatorcontrib><creatorcontrib>Sun, Shou-Tian</creatorcontrib><creatorcontrib>Jiang, Ling</creatorcontrib><creatorcontrib>Liu, Zhi-Feng</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kong, Xiangtao</au><au>Sun, Shou-Tian</au><au>Jiang, Ling</au><au>Liu, Zhi-Feng</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Solvation effects on the vibrational modes in hydrated bicarbonate clusters</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2018</date><risdate>2018</risdate><volume>2</volume><issue>6</issue><spage>4571</spage><epage>4578</epage><pages>4571-4578</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>HCO
3
−
(H
2
O)
n
clusters provide a model system to understand the solvation interaction between the bicarbonate ion and water. Based on harmonic analysis,
ab initio
molecular dynamics simulations, and comparison with infrared multiple photon dissociation spectra and with previous results on H
2
PO
4
−
(H
2
O)
n
, the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
are analyzed. Hydrogen bond interactions have a significant impact on the vibration, especially when a hydrogen atom is directly involved in a particular mode. The COH bending mode is flattened, when the COH group is solvated by water molecules. The emergence of broad water libration modes indicates the aggregation of water molecules and the formation of a surface structure with bicarbonate on the surface.
Harmonic analysis and
ab initio
molecular dynamics simulations reveal the solvation effects on the vibrational modes of HCO
3
−
(H
2
O)
n
.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>29376543</pmid><doi>10.1039/c7cp08382c</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-8485-8893</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2018, Vol.2 (6), p.4571-4578 |
| issn | 1463-9076 1463-9084 |
| language | eng |
| recordid | cdi_pubmed_primary_29376543 |
| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Carbonates Clusters Computer simulation Fourier analysis Harmonic analysis Hydrogen bonds Infrared analysis Infrared spectra Libration Molecular dynamics Solvation Surface structure Vibration analysis Water chemistry |
| title | Solvation effects on the vibrational modes in hydrated bicarbonate clusters |
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