Photodissociation of a HCl molecule adsorbed on ice at T = 210 K
This theoretical work concerns the study of the photodissociation of a HCl molecule adsorbed on an ice surface at T = 210 K. Temperature induced disorder is taken into account by a statistics over several configurations extracted from a classical molecular dynamics (MD) simulation. For each configur...
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| Veröffentlicht in: | Surface science 2007-07, Vol.601 (14), p.3034-3041 |
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| container_end_page | 3041 |
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| container_issue | 14 |
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| container_title | Surface science |
| container_volume | 601 |
| creator | Woittequand, S. Toubin, C. Monnerville, M. Pouilly, B. Briquez, S. Picaud, S. |
| description | This theoretical work concerns the study of the photodissociation of a HCl molecule adsorbed on an ice surface at
T
=
210
K. Temperature induced disorder is taken into account by a statistics over several configurations extracted from a classical molecular dynamics (MD) simulation. For each configuration, 3D quantum dynamics of the hydrogen photofragment is investigated using the multi-configuration time-dependent Hartree (MCTDH) method. The absorption spectrum at 210
K is obtained by an average over the spectra calculated for each configuration. The surface disorder results in a smoothing of the interferences structures that appear for some given orientations of HCl depending on the surrounding water molecules orientations. |
| doi_str_mv | 10.1016/j.susc.2007.05.006 |
| format | Article |
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T
=
210
K. Temperature induced disorder is taken into account by a statistics over several configurations extracted from a classical molecular dynamics (MD) simulation. For each configuration, 3D quantum dynamics of the hydrogen photofragment is investigated using the multi-configuration time-dependent Hartree (MCTDH) method. The absorption spectrum at 210
K is obtained by an average over the spectra calculated for each configuration. The surface disorder results in a smoothing of the interferences structures that appear for some given orientations of HCl depending on the surrounding water molecules orientations.</description><identifier>ISSN: 0039-6028</identifier><identifier>EISSN: 1879-2758</identifier><identifier>DOI: 10.1016/j.susc.2007.05.006</identifier><identifier>CODEN: SUSCAS</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>Absorption spectrum ; Adsorption ; Atmospheric and Oceanic Physics ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Cross-disciplinary physics: materials science; rheology ; Exact sciences and technology ; HCl ; Ice surface ; MCTDH ; Molecular dynamics ; Photodissociation ; Physics ; Temperature ; Wave packet</subject><ispartof>Surface science, 2007-07, Vol.601 (14), p.3034-3041</ispartof><rights>2007 Elsevier B.V.</rights><rights>2007 INIST-CNRS</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><orcidid>0000-0003-1277-6466</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0039602807005535$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>230,314,776,780,881,3537,27901,27902,65534</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=18922457$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://hal.science/hal-00186019$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Woittequand, S.</creatorcontrib><creatorcontrib>Toubin, C.</creatorcontrib><creatorcontrib>Monnerville, M.</creatorcontrib><creatorcontrib>Pouilly, B.</creatorcontrib><creatorcontrib>Briquez, S.</creatorcontrib><creatorcontrib>Picaud, S.</creatorcontrib><title>Photodissociation of a HCl molecule adsorbed on ice at T = 210 K</title><title>Surface science</title><description>This theoretical work concerns the study of the photodissociation of a HCl molecule adsorbed on an ice surface at
T
=
210
K. Temperature induced disorder is taken into account by a statistics over several configurations extracted from a classical molecular dynamics (MD) simulation. For each configuration, 3D quantum dynamics of the hydrogen photofragment is investigated using the multi-configuration time-dependent Hartree (MCTDH) method. The absorption spectrum at 210
K is obtained by an average over the spectra calculated for each configuration. The surface disorder results in a smoothing of the interferences structures that appear for some given orientations of HCl depending on the surrounding water molecules orientations.</description><subject>Absorption spectrum</subject><subject>Adsorption</subject><subject>Atmospheric and Oceanic Physics</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Cross-disciplinary physics: materials science; rheology</subject><subject>Exact sciences and technology</subject><subject>HCl</subject><subject>Ice surface</subject><subject>MCTDH</subject><subject>Molecular dynamics</subject><subject>Photodissociation</subject><subject>Physics</subject><subject>Temperature</subject><subject>Wave packet</subject><issn>0039-6028</issn><issn>1879-2758</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNo9kE1LAzEQhoMoWKt_wFMuHjzsOvnOgoKlqBULeqjnkM1macq2KZttwX9vlopzGd6ZZz54EbolUBIg8mFTpkNyJQVQJYgSQJ6hCdGqKqgS-hxNAFhVSKD6El2ltIEcvBIT9Py1jkNsQkrRBTuEuMOxxRYv5h3exs67Q-exbVLsa9_g3A0u6wGv8BOmBPDHNbpobZf8zV-eou_Xl9V8USw_397ns2XhqaJDQSVrha0Za7niTjKmaJ0VZ40lWotWgFOs8boB5QWrtZJSsUpTqDmnmnM2RfenvWvbmX0ftrb_MdEGs5gtzVgDIFoCqY4ks3cndm-Ts13b250L6X-K6IpSLlTmHk-cz48fg-9NcsHvnG9C791gmhgMATM6bDZmdNiMDhsQ-ZpkvzT-a-Q</recordid><startdate>20070715</startdate><enddate>20070715</enddate><creator>Woittequand, S.</creator><creator>Toubin, C.</creator><creator>Monnerville, M.</creator><creator>Pouilly, B.</creator><creator>Briquez, S.</creator><creator>Picaud, S.</creator><general>Elsevier B.V</general><general>Elsevier Science</general><general>Elsevier</general><scope>IQODW</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0003-1277-6466</orcidid></search><sort><creationdate>20070715</creationdate><title>Photodissociation of a HCl molecule adsorbed on ice at T = 210 K</title><author>Woittequand, S. ; Toubin, C. ; Monnerville, M. ; Pouilly, B. ; Briquez, S. ; Picaud, S.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-e272t-263f5ab33f474c63372bb3343da1885f50c73de8d07e53b8766739820b4428443</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Absorption spectrum</topic><topic>Adsorption</topic><topic>Atmospheric and Oceanic Physics</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Cross-disciplinary physics: materials science; rheology</topic><topic>Exact sciences and technology</topic><topic>HCl</topic><topic>Ice surface</topic><topic>MCTDH</topic><topic>Molecular dynamics</topic><topic>Photodissociation</topic><topic>Physics</topic><topic>Temperature</topic><topic>Wave packet</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Woittequand, S.</creatorcontrib><creatorcontrib>Toubin, C.</creatorcontrib><creatorcontrib>Monnerville, M.</creatorcontrib><creatorcontrib>Pouilly, B.</creatorcontrib><creatorcontrib>Briquez, S.</creatorcontrib><creatorcontrib>Picaud, S.</creatorcontrib><collection>Pascal-Francis</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>Surface science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Woittequand, S.</au><au>Toubin, C.</au><au>Monnerville, M.</au><au>Pouilly, B.</au><au>Briquez, S.</au><au>Picaud, S.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Photodissociation of a HCl molecule adsorbed on ice at T = 210 K</atitle><jtitle>Surface science</jtitle><date>2007-07-15</date><risdate>2007</risdate><volume>601</volume><issue>14</issue><spage>3034</spage><epage>3041</epage><pages>3034-3041</pages><issn>0039-6028</issn><eissn>1879-2758</eissn><coden>SUSCAS</coden><abstract>This theoretical work concerns the study of the photodissociation of a HCl molecule adsorbed on an ice surface at
T
=
210
K. Temperature induced disorder is taken into account by a statistics over several configurations extracted from a classical molecular dynamics (MD) simulation. For each configuration, 3D quantum dynamics of the hydrogen photofragment is investigated using the multi-configuration time-dependent Hartree (MCTDH) method. The absorption spectrum at 210
K is obtained by an average over the spectra calculated for each configuration. The surface disorder results in a smoothing of the interferences structures that appear for some given orientations of HCl depending on the surrounding water molecules orientations.</abstract><cop>Lausanne</cop><cop>Amsterdam</cop><cop>New York, NY</cop><pub>Elsevier B.V</pub><doi>10.1016/j.susc.2007.05.006</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0003-1277-6466</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0039-6028 |
| ispartof | Surface science, 2007-07, Vol.601 (14), p.3034-3041 |
| issn | 0039-6028 1879-2758 |
| language | eng |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Absorption spectrum Adsorption Atmospheric and Oceanic Physics Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Exact sciences and technology HCl Ice surface MCTDH Molecular dynamics Photodissociation Physics Temperature Wave packet |
| title | Photodissociation of a HCl molecule adsorbed on ice at T = 210 K |
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