邻二氮杂苯-水复合物的氢键结构与性质
用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算，结果表明复合物之间存在较强的氢键N…H-O，在复合物中，水的H—O对称伸缩振动频率明显红移．同时，使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的低占据^1(n，π^*)和^1(π，π^*)态的垂直激发能，计算结果与实验值吻合较好。...
Gespeichert in:
| Veröffentlicht in: | Wuli huaxue xuebao 2005, Vol.21 (1), p.52-56 |
|---|---|
| 1. Verfasser: | |
| Format: | Artikel |
| Sprache: | chi |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 56 |
|---|---|
| container_issue | 1 |
| container_start_page | 52 |
| container_title | Wuli huaxue xuebao |
| container_volume | 21 |
| creator | 李权 黄方千 |
| description | 用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算，结果表明复合物之间存在较强的氢键N…H-O，在复合物中，水的H—O对称伸缩振动频率明显红移．同时，使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的低占据^1(n，π^*)和^1(π，π^*)态的垂直激发能，计算结果与实验值吻合较好。 |
| format | Article |
| fullrecord | <record><control><sourceid>wanfang_jour_chong</sourceid><recordid>TN_cdi_wanfang_journals_wlhxxb200501011</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><cqvip_id>11823568</cqvip_id><wanfj_id>wlhxxb200501011</wanfj_id><sourcerecordid>wlhxxb200501011</sourcerecordid><originalsourceid>FETCH-LOGICAL-c591-7303fdbbb90dc4b3eab8273925fe982af566cfb5dc7c3266c1c88b2f4f3421933</originalsourceid><addsrcrecordid>eNpjYeA0NDAw0DWzMLTgYOAtLs5MMjAwNDQwNTKz4GQwedm0-8munmcb1j2b2_Sie73usw1bni7pfTqh43nnyuezWp5tWPRyyrrnuyc_m9fyZEffs4blL7as4GFgTUvMKU7lhdLcDCFuriHOHro-_u6ezo4-usmmloa65sYGxmkpSUlJlgYpySZJxqmJSRZG5saWRqZpqZYWRolppmZmyWlJpinJ5snGRkC2YbKFRZJRmkmasYmRoaWxMTeDOsTY8sS8tMS89Pis_NKiPKCF8eU5GRUVSUYGBqYGhkC_AFUqQVQmZ-TnpRdmAtUmJSZnp2XmpMYbGloYGZuaWRgDACWEXmY</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>邻二氮杂苯-水复合物的氢键结构与性质</title><source>Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals</source><creator>李权 黄方千</creator><creatorcontrib>李权 黄方千</creatorcontrib><description>用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算，结果表明复合物之间存在较强的氢键N…H-O，在复合物中，水的H—O对称伸缩振动频率明显红移．同时，使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的低占据^1(n，π^*)和^1(π，π^*)态的垂直激发能，计算结果与实验值吻合较好。</description><identifier>ISSN: 1000-6818</identifier><language>chi</language><publisher>四川师范大学化学学院,成都,610066</publisher><subject>垂直激发能 ; 密度泛函理论 ; 氢键 ; 邻二氮杂苯</subject><ispartof>Wuli huaxue xuebao, 2005, Vol.21 (1), p.52-56</ispartof><rights>Copyright © Wanfang Data Co. Ltd. All Rights Reserved.</rights><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/92644X/92644X.jpg</thumbnail><link.rule.ids>314,780,784,4022</link.rule.ids></links><search><creatorcontrib>李权 黄方千</creatorcontrib><title>邻二氮杂苯-水复合物的氢键结构与性质</title><title>Wuli huaxue xuebao</title><addtitle>Acta Physico-Chimica Sinica</addtitle><description>用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算，结果表明复合物之间存在较强的氢键N…H-O，在复合物中，水的H—O对称伸缩振动频率明显红移．同时，使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的低占据^1(n，π^*)和^1(π，π^*)态的垂直激发能，计算结果与实验值吻合较好。</description><subject>垂直激发能</subject><subject>密度泛函理论</subject><subject>氢键</subject><subject>邻二氮杂苯</subject><issn>1000-6818</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNpjYeA0NDAw0DWzMLTgYOAtLs5MMjAwNDQwNTKz4GQwedm0-8munmcb1j2b2_Sie73usw1bni7pfTqh43nnyuezWp5tWPRyyrrnuyc_m9fyZEffs4blL7as4GFgTUvMKU7lhdLcDCFuriHOHro-_u6ezo4-usmmloa65sYGxmkpSUlJlgYpySZJxqmJSRZG5saWRqZpqZYWRolppmZmyWlJpinJ5snGRkC2YbKFRZJRmkmasYmRoaWxMTeDOsTY8sS8tMS89Pis_NKiPKCF8eU5GRUVSUYGBqYGhkC_AFUqQVQmZ-TnpRdmAtUmJSZnp2XmpMYbGloYGZuaWRgDACWEXmY</recordid><startdate>2005</startdate><enddate>2005</enddate><creator>李权 黄方千</creator><general>四川师范大学化学学院,成都,610066</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>W94</scope><scope>~WA</scope><scope>2B.</scope><scope>4A8</scope><scope>92I</scope><scope>93N</scope><scope>PSX</scope><scope>TCJ</scope></search><sort><creationdate>2005</creationdate><title>邻二氮杂苯-水复合物的氢键结构与性质</title><author>李权 黄方千</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c591-7303fdbbb90dc4b3eab8273925fe982af566cfb5dc7c3266c1c88b2f4f3421933</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>chi</language><creationdate>2005</creationdate><topic>垂直激发能</topic><topic>密度泛函理论</topic><topic>氢键</topic><topic>邻二氮杂苯</topic><toplevel>online_resources</toplevel><creatorcontrib>李权 黄方千</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>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>Wuli huaxue xuebao</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>李权 黄方千</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>邻二氮杂苯-水复合物的氢键结构与性质</atitle><jtitle>Wuli huaxue xuebao</jtitle><addtitle>Acta Physico-Chimica Sinica</addtitle><date>2005</date><risdate>2005</risdate><volume>21</volume><issue>1</issue><spage>52</spage><epage>56</epage><pages>52-56</pages><issn>1000-6818</issn><abstract>用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算，结果表明复合物之间存在较强的氢键N…H-O，在复合物中，水的H—O对称伸缩振动频率明显红移．同时，使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的低占据^1(n，π^*)和^1(π，π^*)态的垂直激发能，计算结果与实验值吻合较好。</abstract><pub>四川师范大学化学学院,成都,610066</pub><tpages>5</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1000-6818 |
| ispartof | Wuli huaxue xuebao, 2005, Vol.21 (1), p.52-56 |
| issn | 1000-6818 |
| language | chi |
| recordid | cdi_wanfang_journals_wlhxxb200501011 |
| source | Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals |
| subjects | 垂直激发能 密度泛函理论 氢键 邻二氮杂苯 |
| title | 邻二氮杂苯-水复合物的氢键结构与性质 |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-10T00%3A49%3A45IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wanfang_jour_chong&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=%E9%82%BB%E4%BA%8C%E6%B0%AE%E6%9D%82%E8%8B%AF-%E6%B0%B4%E5%A4%8D%E5%90%88%E7%89%A9%E7%9A%84%E6%B0%A2%E9%94%AE%E7%BB%93%E6%9E%84%E4%B8%8E%E6%80%A7%E8%B4%A8&rft.jtitle=Wuli%20huaxue%20xuebao&rft.au=%E6%9D%8E%E6%9D%83%20%E9%BB%84%E6%96%B9%E5%8D%83&rft.date=2005&rft.volume=21&rft.issue=1&rft.spage=52&rft.epage=56&rft.pages=52-56&rft.issn=1000-6818&rft_id=info:doi/&rft_dat=%3Cwanfang_jour_chong%3Ewlhxxb200501011%3C/wanfang_jour_chong%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=11823568&rft_wanfj_id=wlhxxb200501011&rfr_iscdi=true |