Infrared spectrum of cyclic ozone: A theoretical investigation
The infrared absorption spectrum of cyclic ozone is calculated by means of a new ab initio potential energy surface, the dipole moment function, and exact quantum mechanical dynamics calculations. Five different isotopomers are considered. The absorption line for excitation of the bending fundamenta...
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| Veröffentlicht in: | The Journal of chemical physics 2005-11, Vol.123 (20), p.204324-204324-7 |
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| container_end_page | 204324-7 |
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| container_issue | 20 |
| container_start_page | 204324 |
| container_title | The Journal of chemical physics |
| container_volume | 123 |
| creator | Qu, Z.-W. Zhu, H. Schinke, R. |
| description | The infrared absorption spectrum of cyclic ozone is calculated by means of a new
ab initio
potential energy surface, the dipole moment function, and exact quantum mechanical dynamics calculations. Five different isotopomers are considered. The absorption line for excitation of the bending fundamental near
800
cm
−
1
is by far the strongest band; all other bands are more than one order of magnitude less intense. This spectral pattern as well as the isotope shifts for the various isotopomers are important for identifying cyclic ozone. Several possibilities for accessing the ring minimum of cyclic ozone are also discussed on the basis of recent electronic structure calculations. |
| doi_str_mv | 10.1063/1.2130709 |
| format | Article |
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ab initio
potential energy surface, the dipole moment function, and exact quantum mechanical dynamics calculations. Five different isotopomers are considered. The absorption line for excitation of the bending fundamental near
800
cm
−
1
is by far the strongest band; all other bands are more than one order of magnitude less intense. This spectral pattern as well as the isotope shifts for the various isotopomers are important for identifying cyclic ozone. Several possibilities for accessing the ring minimum of cyclic ozone are also discussed on the basis of recent electronic structure calculations.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2130709</identifier><identifier>PMID: 16351273</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><ispartof>The Journal of chemical physics, 2005-11, Vol.123 (20), p.204324-204324-7</ispartof><rights>2005 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c338t-d95144e0cdbaf7d5ffcd925dbbe107211079bc36457e642ffdcec807582bd9463</citedby><cites>FETCH-LOGICAL-c338t-d95144e0cdbaf7d5ffcd925dbbe107211079bc36457e642ffdcec807582bd9463</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,790,1553,4498,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16351273$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Qu, Z.-W.</creatorcontrib><creatorcontrib>Zhu, H.</creatorcontrib><creatorcontrib>Schinke, R.</creatorcontrib><title>Infrared spectrum of cyclic ozone: A theoretical investigation</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>The infrared absorption spectrum of cyclic ozone is calculated by means of a new
ab initio
potential energy surface, the dipole moment function, and exact quantum mechanical dynamics calculations. Five different isotopomers are considered. The absorption line for excitation of the bending fundamental near
800
cm
−
1
is by far the strongest band; all other bands are more than one order of magnitude less intense. This spectral pattern as well as the isotope shifts for the various isotopomers are important for identifying cyclic ozone. Several possibilities for accessing the ring minimum of cyclic ozone are also discussed on the basis of recent electronic structure calculations.</description><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNp1kD1PwzAQQC0EoqUw8AdQJiSGlLOd2DEDUlXxUakSC8xW4g8wSuJiJ0jl1xNoKiaWu-Xpne4hdI5hjoHRazwnmAIHcYCmGAqRcibgEE0BCE4FAzZBJzG-AwDmJDtGE8xojgmnU3S7am0og9FJ3BjVhb5JvE3UVtVOJf7Lt-YmWSTdm_HBdE6VdeLaTxM791p2zren6MiWdTRn456hl_u75-Vjun56WC0X61RRWnSpFjnOMgNKV6XlOrdWaUFyXVUGAyd4GKJSlGU5Nywj1mplVAE8L0ilRcboDF3uvJvgP_rhvmxcVKauy9b4PkpWFIXISTaAVztQBR9jMFZugmvKsJUY5E8sieUYa2AvRmlfNUb_kWOdAbjdAVG57vff_237jnLfUXpLvwFQpHl-</recordid><startdate>20051122</startdate><enddate>20051122</enddate><creator>Qu, Z.-W.</creator><creator>Zhu, H.</creator><creator>Schinke, R.</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20051122</creationdate><title>Infrared spectrum of cyclic ozone: A theoretical investigation</title><author>Qu, Z.-W. ; Zhu, H. ; Schinke, R.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c338t-d95144e0cdbaf7d5ffcd925dbbe107211079bc36457e642ffdcec807582bd9463</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Qu, Z.-W.</creatorcontrib><creatorcontrib>Zhu, H.</creatorcontrib><creatorcontrib>Schinke, R.</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Qu, Z.-W.</au><au>Zhu, H.</au><au>Schinke, R.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Infrared spectrum of cyclic ozone: A theoretical investigation</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2005-11-22</date><risdate>2005</risdate><volume>123</volume><issue>20</issue><spage>204324</spage><epage>204324-7</epage><pages>204324-204324-7</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>The infrared absorption spectrum of cyclic ozone is calculated by means of a new
ab initio
potential energy surface, the dipole moment function, and exact quantum mechanical dynamics calculations. Five different isotopomers are considered. The absorption line for excitation of the bending fundamental near
800
cm
−
1
is by far the strongest band; all other bands are more than one order of magnitude less intense. This spectral pattern as well as the isotope shifts for the various isotopomers are important for identifying cyclic ozone. Several possibilities for accessing the ring minimum of cyclic ozone are also discussed on the basis of recent electronic structure calculations.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>16351273</pmid><doi>10.1063/1.2130709</doi><tpages>1</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2005-11, Vol.123 (20), p.204324-204324-7 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_68889524 |
| source | American Institute of Physics (AIP) Journals; AIP_美国物理联合会期刊回溯（NSTL购买） |
| title | Infrared spectrum of cyclic ozone: A theoretical investigation |
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