Quasi-Classical Trajectory Study of the Chemical Reaction Ca＋CH3I
The Ca＋CH3I→CaI＋CH3 reaction system has been studied with the quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato（LEPS） potential energy surface. At collision energy Ecol=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at v=2. Th...
Gespeichert in:
| Veröffentlicht in: | Chemical research in Chinese universities 2008-03, Vol.24 (2), p.223-225 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 225 |
|---|---|
| container_issue | 2 |
| container_start_page | 223 |
| container_title | Chemical research in Chinese universities |
| container_volume | 24 |
| creator | ZHANG, Z CHEN, M CONG, S |
| description | The Ca＋CH3I→CaI＋CH3 reaction system has been studied with the quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato（LEPS） potential energy surface. At collision energy Ecol=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at v=2. The calculated cross section decreases slowly with the collision energy increasing. The angle product distributions tend toward backward scattering. The calculated （P2（J^1·K）） values deviate slightly from-0.5 and decrease with increasing collision energy. The Quasiclassical trajectory calculation（QCT） results are in reasonable agreement with experimental data. Moreover, the dynamics of the reaction has been discussed. |
| doi_str_mv | 10.1016/S1005-9040(08)60046-X |
| format | Article |
| fullrecord | <record><control><sourceid>wanfang_jour_cross</sourceid><recordid>TN_cdi_wanfang_journals_gdxxhxyj200802021</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><cqvip_id>26994355</cqvip_id><wanfj_id>gdxxhxyj200802021</wanfj_id><sourcerecordid>gdxxhxyj200802021</sourcerecordid><originalsourceid>FETCH-LOGICAL-c314t-9912fd1f1f3f4e928cb3b929cd1e62f2eaff6a54122cf1d5be1e595de1f0f61a3</originalsourceid><addsrcrecordid>eNo9kM1Kw0AUhQdRsFYfQQiu7CJ670wyZpYS1BYKoq3Q3TCZzDSJaaKZFJtn8JV8J1_B9AdXZ_Odc-Aj5BLhBgH57QwBQl9AANcQjThAwP3FERlQiuAzvMNjMvhHTsmZcwUAE5wHAxK_rJXL_bhUzuVald68UYXRbd103qxdp51XW6_NjBdnZrUDXo3SbV5XXqx-f77jMZuckxOrSmcuDjkkb48P83jsT5-fJvH91NcMg9YXAqlN0aJlNjCCRjphiaBCp2g4tdQoa7kKA6RUW0zDxKAJRZgatGA5KjYko_3ul6qsqpayqNdN1T_KZbrZZJuuoAARUKDYs-Ge1U3tXGOs_GjylWo6iSC31uTOmtwqkRDJnTW56HtXh15WV8vPvH9JlH63eWkk5UIELAzZH3VqbDY</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Quasi-Classical Trajectory Study of the Chemical Reaction Ca＋CH3I</title><source>Alma/SFX Local Collection</source><creator>ZHANG, Z ; CHEN, M ; CONG, S</creator><creatorcontrib>ZHANG, Z ; CHEN, M ; CONG, S</creatorcontrib><description>The Ca＋CH3I→CaI＋CH3 reaction system has been studied with the quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato（LEPS） potential energy surface. At collision energy Ecol=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at v=2. The calculated cross section decreases slowly with the collision energy increasing. The angle product distributions tend toward backward scattering. The calculated （P2（J^1·K）） values deviate slightly from-0.5 and decrease with increasing collision energy. The Quasiclassical trajectory calculation（QCT） results are in reasonable agreement with experimental data. Moreover, the dynamics of the reaction has been discussed.</description><identifier>ISSN: 1005-9040</identifier><identifier>EISSN: 2210-3171</identifier><identifier>DOI: 10.1016/S1005-9040(08)60046-X</identifier><language>eng</language><publisher>Department of Physics,Dalian University of Technology,Dalian 116024.P.R.China</publisher><subject>化学反应 ; 碘甲烷 ; 表面能</subject><ispartof>Chemical research in Chinese universities, 2008-03, Vol.24 (2), p.223-225</ispartof><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c314t-9912fd1f1f3f4e928cb3b929cd1e62f2eaff6a54122cf1d5be1e595de1f0f61a3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/86071X/86071X.jpg</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids></links><search><creatorcontrib>ZHANG, Z</creatorcontrib><creatorcontrib>CHEN, M</creatorcontrib><creatorcontrib>CONG, S</creatorcontrib><title>Quasi-Classical Trajectory Study of the Chemical Reaction Ca＋CH3I</title><title>Chemical research in Chinese universities</title><addtitle>Chemical Research in Chinese University</addtitle><description>The Ca＋CH3I→CaI＋CH3 reaction system has been studied with the quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato（LEPS） potential energy surface. At collision energy Ecol=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at v=2. The calculated cross section decreases slowly with the collision energy increasing. The angle product distributions tend toward backward scattering. The calculated （P2（J^1·K）） values deviate slightly from-0.5 and decrease with increasing collision energy. The Quasiclassical trajectory calculation（QCT） results are in reasonable agreement with experimental data. Moreover, the dynamics of the reaction has been discussed.</description><subject>化学反应</subject><subject>碘甲烷</subject><subject>表面能</subject><issn>1005-9040</issn><issn>2210-3171</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><recordid>eNo9kM1Kw0AUhQdRsFYfQQiu7CJ670wyZpYS1BYKoq3Q3TCZzDSJaaKZFJtn8JV8J1_B9AdXZ_Odc-Aj5BLhBgH57QwBQl9AANcQjThAwP3FERlQiuAzvMNjMvhHTsmZcwUAE5wHAxK_rJXL_bhUzuVald68UYXRbd103qxdp51XW6_NjBdnZrUDXo3SbV5XXqx-f77jMZuckxOrSmcuDjkkb48P83jsT5-fJvH91NcMg9YXAqlN0aJlNjCCRjphiaBCp2g4tdQoa7kKA6RUW0zDxKAJRZgatGA5KjYko_3ul6qsqpayqNdN1T_KZbrZZJuuoAARUKDYs-Ge1U3tXGOs_GjylWo6iSC31uTOmtwqkRDJnTW56HtXh15WV8vPvH9JlH63eWkk5UIELAzZH3VqbDY</recordid><startdate>20080301</startdate><enddate>20080301</enddate><creator>ZHANG, Z</creator><creator>CHEN, M</creator><creator>CONG, S</creator><general>Department of Physics,Dalian University of Technology,Dalian 116024.P.R.China</general><general>Department of Physics,Ludong University,Yantai 264025,P.R. China%Department of Physics,Dalian University of Technology,Dalian 116024.P.R.China</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>W94</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>20080301</creationdate><title>Quasi-Classical Trajectory Study of the Chemical Reaction Ca＋CH3I</title><author>ZHANG, Z ; CHEN, M ; CONG, S</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c314t-9912fd1f1f3f4e928cb3b929cd1e62f2eaff6a54122cf1d5be1e595de1f0f61a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>化学反应</topic><topic>碘甲烷</topic><topic>表面能</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>ZHANG, Z</creatorcontrib><creatorcontrib>CHEN, M</creatorcontrib><creatorcontrib>CONG, S</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库-自然科学</collection><collection>中文科技期刊数据库- 镜像站点</collection><collection>CrossRef</collection><collection>Wanfang Data Journals - Hong Kong</collection><collection>WANFANG Data Centre</collection><collection>Wanfang Data Journals</collection><collection>万方数据期刊 - 香港版</collection><collection>China Online Journals (COJ)</collection><collection>China Online Journals (COJ)</collection><jtitle>Chemical research in Chinese universities</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>ZHANG, Z</au><au>CHEN, M</au><au>CONG, S</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quasi-Classical Trajectory Study of the Chemical Reaction Ca＋CH3I</atitle><jtitle>Chemical research in Chinese universities</jtitle><addtitle>Chemical Research in Chinese University</addtitle><date>2008-03-01</date><risdate>2008</risdate><volume>24</volume><issue>2</issue><spage>223</spage><epage>225</epage><pages>223-225</pages><issn>1005-9040</issn><eissn>2210-3171</eissn><abstract>The Ca＋CH3I→CaI＋CH3 reaction system has been studied with the quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato（LEPS） potential energy surface. At collision energy Ecol=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at v=2. The calculated cross section decreases slowly with the collision energy increasing. The angle product distributions tend toward backward scattering. The calculated （P2（J^1·K）） values deviate slightly from-0.5 and decrease with increasing collision energy. The Quasiclassical trajectory calculation（QCT） results are in reasonable agreement with experimental data. Moreover, the dynamics of the reaction has been discussed.</abstract><pub>Department of Physics,Dalian University of Technology,Dalian 116024.P.R.China</pub><doi>10.1016/S1005-9040(08)60046-X</doi><tpages>3</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1005-9040 |
| ispartof | Chemical research in Chinese universities, 2008-03, Vol.24 (2), p.223-225 |
| issn | 1005-9040 2210-3171 |
| language | eng |
| recordid | cdi_wanfang_journals_gdxxhxyj200802021 |
| source | Alma/SFX Local Collection |
| subjects | 化学反应 碘甲烷 表面能 |
| title | Quasi-Classical Trajectory Study of the Chemical Reaction Ca＋CH3I |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-13T07%3A44%3A52IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wanfang_jour_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Quasi-Classical%20Trajectory%20Study%20of%20the%20Chemical%20Reaction%20Ca%EF%BC%8BCH3I&rft.jtitle=Chemical%20research%20in%20Chinese%20universities&rft.au=ZHANG,%20Z&rft.date=2008-03-01&rft.volume=24&rft.issue=2&rft.spage=223&rft.epage=225&rft.pages=223-225&rft.issn=1005-9040&rft.eissn=2210-3171&rft_id=info:doi/10.1016/S1005-9040(08)60046-X&rft_dat=%3Cwanfang_jour_cross%3Egdxxhxyj200802021%3C/wanfang_jour_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rft_cqvip_id=26994355&rft_wanfj_id=gdxxhxyj200802021&rfr_iscdi=true |