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Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer
The highest frequency hydrogen bond fundamental of formic acid dimer, ν 24 (B u ), is experimentally located at 264 cm −1 . FTIR spectra of this in-plane bending mode of (HCOOH) 2 and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presente...
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| Published in: | The Journal of chemical physics 2012-04, Vol.136 (15), p.151101-151101-4 |
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| Main Authors: | , , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c473t-3bdb9e812bcaeb63fcbb6ab72776890d37e086e49151c9cf17116d5764ffb8c83 |
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| cites | cdi_FETCH-LOGICAL-c473t-3bdb9e812bcaeb63fcbb6ab72776890d37e086e49151c9cf17116d5764ffb8c83 |
| container_end_page | 151101-4 |
| container_issue | 15 |
| container_start_page | 151101 |
| container_title | The Journal of chemical physics |
| container_volume | 136 |
| creator | Kollipost, F. Larsen, R. Wugt Domanskaya, A. V. Nörenberg, M. Suhm, M. A. |
| description | The highest frequency hydrogen bond fundamental of formic acid dimer, ν
24
(B
u
), is experimentally located at 264 cm
−1
. FTIR spectra of this in-plane bending mode of (HCOOH)
2
and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presented. Comparison to earlier studies at room temperature reveals the large influence of thermal excitation on the band maximum. Together with three B
u
combination states involving hydrogen bond fundamentals and with recent progress for the Raman-active modes, this brings into reach an accurate statistical thermodynamics treatment of the dimerization process up to room temperature. We obtain
D
0
= 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant. |
| doi_str_mv | 10.1063/1.4704827 |
| format | article |
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24
(B
u
), is experimentally located at 264 cm
−1
. FTIR spectra of this in-plane bending mode of (HCOOH)
2
and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presented. Comparison to earlier studies at room temperature reveals the large influence of thermal excitation on the band maximum. Together with three B
u
combination states involving hydrogen bond fundamentals and with recent progress for the Raman-active modes, this brings into reach an accurate statistical thermodynamics treatment of the dimerization process up to room temperature. We obtain
D
0
= 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4704827</identifier><identifier>PMID: 22519308</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Dimers ; Dissociation energy ; Formic acid ; Free energy ; Heat of formation ; Hydrogen bonds ; Slits ; Spectra</subject><ispartof>The Journal of chemical physics, 2012-04, Vol.136 (15), p.151101-151101-4</ispartof><rights>2012 American Institute of Physics</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c473t-3bdb9e812bcaeb63fcbb6ab72776890d37e086e49151c9cf17116d5764ffb8c83</citedby><cites>FETCH-LOGICAL-c473t-3bdb9e812bcaeb63fcbb6ab72776890d37e086e49151c9cf17116d5764ffb8c83</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,782,784,795,27924,27925</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22519308$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kollipost, F.</creatorcontrib><creatorcontrib>Larsen, R. Wugt</creatorcontrib><creatorcontrib>Domanskaya, A. V.</creatorcontrib><creatorcontrib>Nörenberg, M.</creatorcontrib><creatorcontrib>Suhm, M. A.</creatorcontrib><title>Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>The highest frequency hydrogen bond fundamental of formic acid dimer, ν
24
(B
u
), is experimentally located at 264 cm
−1
. FTIR spectra of this in-plane bending mode of (HCOOH)
2
and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presented. Comparison to earlier studies at room temperature reveals the large influence of thermal excitation on the band maximum. Together with three B
u
combination states involving hydrogen bond fundamentals and with recent progress for the Raman-active modes, this brings into reach an accurate statistical thermodynamics treatment of the dimerization process up to room temperature. We obtain
D
0
= 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant.</description><subject>Dimers</subject><subject>Dissociation energy</subject><subject>Formic acid</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>Hydrogen bonds</subject><subject>Slits</subject><subject>Spectra</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><recordid>eNqF0c1q3DAUBWBRUppp2kVfIGiZLpzqSh7JDnQRhv5BoJt0bST5aqxiSxPJDpkn6GtXyUwLWZSuhNDHAZ1DyDtgl8Ck-ACXtWJ1w9ULsgLWtJWSLTshK8Y4VK1k8pS8zvknYwwUr1-RU87X0ArWrMivTZymJXirZx_DFb0dkA5-O2CeqUt4t2Cwezrs-xS3GKiJoaf33qQnTnW56UDxYYfJTxhmPdJ7PS5IXUx0Llm9zzlaf-AYMG33NLrH58lbqq3vC5kwvSEvnR4zvj2eZ-TH50-3m6_Vzfcv3zbXN5WtlZgrYXrTYgPcWI1GCmeNkdoorpRsWtYLhayRWLewBttaBwpA9msla-dMYxtxRi4OubsUy-fy3E0-WxxHHTAuuQPBBQfgjP2fljaV5IKtC31_oDbFnBO6blf60GlfUPc4UQfdcaJiz4-xi5mw_yv_bFLAxwPI1s9Pxf077dl6XRmvG8RvCViiVw</recordid><startdate>20120421</startdate><enddate>20120421</enddate><creator>Kollipost, F.</creator><creator>Larsen, R. Wugt</creator><creator>Domanskaya, A. V.</creator><creator>Nörenberg, M.</creator><creator>Suhm, M. A.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>7U5</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope></search><sort><creationdate>20120421</creationdate><title>Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer</title><author>Kollipost, F. ; Larsen, R. Wugt ; Domanskaya, A. V. ; Nörenberg, M. ; Suhm, M. A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c473t-3bdb9e812bcaeb63fcbb6ab72776890d37e086e49151c9cf17116d5764ffb8c83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Dimers</topic><topic>Dissociation energy</topic><topic>Formic acid</topic><topic>Free energy</topic><topic>Heat of formation</topic><topic>Hydrogen bonds</topic><topic>Slits</topic><topic>Spectra</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kollipost, F.</creatorcontrib><creatorcontrib>Larsen, R. Wugt</creatorcontrib><creatorcontrib>Domanskaya, A. V.</creatorcontrib><creatorcontrib>Nörenberg, M.</creatorcontrib><creatorcontrib>Suhm, M. A.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kollipost, F.</au><au>Larsen, R. Wugt</au><au>Domanskaya, A. V.</au><au>Nörenberg, M.</au><au>Suhm, M. A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2012-04-21</date><risdate>2012</risdate><volume>136</volume><issue>15</issue><spage>151101</spage><epage>151101-4</epage><pages>151101-151101-4</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The highest frequency hydrogen bond fundamental of formic acid dimer, ν
24
(B
u
), is experimentally located at 264 cm
−1
. FTIR spectra of this in-plane bending mode of (HCOOH)
2
and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presented. Comparison to earlier studies at room temperature reveals the large influence of thermal excitation on the band maximum. Together with three B
u
combination states involving hydrogen bond fundamentals and with recent progress for the Raman-active modes, this brings into reach an accurate statistical thermodynamics treatment of the dimerization process up to room temperature. We obtain
D
0
= 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>22519308</pmid><doi>10.1063/1.4704827</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2012-04, Vol.136 (15), p.151101-151101-4 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1323211200 |
| source | American Institute of Physics (AIP) Publications; American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list) |
| subjects | Dimers Dissociation energy Formic acid Free energy Heat of formation Hydrogen bonds Slits Spectra |
| title | Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer |
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