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Properties of local vibrational modes: the infrared intensity
For the local (adiabatic) vibrational modes of Konkoli and Cremer (Int J Quantum Chem 67:29–40, 1998 ), infrared intensities are derived by setting up the appropriate adiabatic conditions. It is shown that the local mode intensities are independent of the coordinates used to describe a molecule and...
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| Published in: | Theoretical chemistry accounts 2014-03, Vol.133 (3), Article 1451 |
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| container_title | Theoretical chemistry accounts |
| container_volume | 133 |
| creator | Zou, Wenli Cremer, Dieter |
| description | For the local (adiabatic) vibrational modes of Konkoli and Cremer (Int J Quantum Chem 67:29–40,
1998
), infrared intensities are derived by setting up the appropriate adiabatic conditions. It is shown that the local mode intensities are independent of the coordinates used to describe a molecule and correctly reflect the molecular symmetry and isotope composition. Normal mode intensities are related to local mode intensities via an adiabatic connection scheme (ACS). The ACS reveals intensity changes due to local mode mixing and avoided crossings, which are easily identified and quantified. The infrared intensities of simple molecules such as H
2
O, CH
4
, O
3
, HOOH, CH
3
OH, and the water dimer are discussed, and the influence of isotopes is quantified. |
| doi_str_mv | 10.1007/s00214-014-1451-3 |
| format | article |
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1998
), infrared intensities are derived by setting up the appropriate adiabatic conditions. It is shown that the local mode intensities are independent of the coordinates used to describe a molecule and correctly reflect the molecular symmetry and isotope composition. Normal mode intensities are related to local mode intensities via an adiabatic connection scheme (ACS). The ACS reveals intensity changes due to local mode mixing and avoided crossings, which are easily identified and quantified. The infrared intensities of simple molecules such as H
2
O, CH
4
, O
3
, HOOH, CH
3
OH, and the water dimer are discussed, and the influence of isotopes is quantified.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-014-1451-3</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Atomic/Molecular Structure and Spectra ; Chemistry ; Chemistry and Materials Science ; Dunning Festschrift Collection ; Inorganic Chemistry ; Organic Chemistry ; Physical Chemistry ; Regular Article ; Theoretical and Computational Chemistry</subject><ispartof>Theoretical chemistry accounts, 2014-03, Vol.133 (3), Article 1451</ispartof><rights>Springer-Verlag Berlin Heidelberg 2014</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c354t-7a14f4f11d533de6fec2f377a5a1461df4527e3e070218bcc86bbac009d97ec43</citedby><cites>FETCH-LOGICAL-c354t-7a14f4f11d533de6fec2f377a5a1461df4527e3e070218bcc86bbac009d97ec43</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids></links><search><creatorcontrib>Zou, Wenli</creatorcontrib><creatorcontrib>Cremer, Dieter</creatorcontrib><title>Properties of local vibrational modes: the infrared intensity</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>For the local (adiabatic) vibrational modes of Konkoli and Cremer (Int J Quantum Chem 67:29–40,
1998
), infrared intensities are derived by setting up the appropriate adiabatic conditions. It is shown that the local mode intensities are independent of the coordinates used to describe a molecule and correctly reflect the molecular symmetry and isotope composition. Normal mode intensities are related to local mode intensities via an adiabatic connection scheme (ACS). The ACS reveals intensity changes due to local mode mixing and avoided crossings, which are easily identified and quantified. The infrared intensities of simple molecules such as H
2
O, CH
4
, O
3
, HOOH, CH
3
OH, and the water dimer are discussed, and the influence of isotopes is quantified.</description><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Dunning Festschrift Collection</subject><subject>Inorganic Chemistry</subject><subject>Organic Chemistry</subject><subject>Physical Chemistry</subject><subject>Regular Article</subject><subject>Theoretical and Computational Chemistry</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNp9j01LAzEQhoMoWKs_wNv-gWgmH5ut4EGKVqGgBwVvIZud6JbtpiRR6L83ZXv2MMwL8z4DDyHXwG6AMX2bGOMgKSsDUgEVJ2QGUnDKuZCnx9w08HlOLlLasFLnSs_I_VsMO4y5x1QFXw3B2aH67dtocx_Gkrehw3RX5W-s-tFHG7ErIeOY-ry_JGfeDgmvjntOPp4e35fPdP26elk-rKkTSmaqLUgvPUCnhOiw9ui4F1pbVQ41dF4qrlEg00WiaZ1r6ra1jrFFt9DopJgTmP66GFKK6M0u9lsb9waYOfibyd8Uf3PwN6IwfGJS6Y5fGM0m_MSilP6B_gCjC14V</recordid><startdate>20140301</startdate><enddate>20140301</enddate><creator>Zou, Wenli</creator><creator>Cremer, Dieter</creator><general>Springer Berlin Heidelberg</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20140301</creationdate><title>Properties of local vibrational modes: the infrared intensity</title><author>Zou, Wenli ; Cremer, Dieter</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c354t-7a14f4f11d533de6fec2f377a5a1461df4527e3e070218bcc86bbac009d97ec43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Dunning Festschrift Collection</topic><topic>Inorganic Chemistry</topic><topic>Organic Chemistry</topic><topic>Physical Chemistry</topic><topic>Regular Article</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zou, Wenli</creatorcontrib><creatorcontrib>Cremer, Dieter</creatorcontrib><collection>CrossRef</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zou, Wenli</au><au>Cremer, Dieter</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Properties of local vibrational modes: the infrared intensity</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2014-03-01</date><risdate>2014</risdate><volume>133</volume><issue>3</issue><artnum>1451</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>For the local (adiabatic) vibrational modes of Konkoli and Cremer (Int J Quantum Chem 67:29–40,
1998
), infrared intensities are derived by setting up the appropriate adiabatic conditions. It is shown that the local mode intensities are independent of the coordinates used to describe a molecule and correctly reflect the molecular symmetry and isotope composition. Normal mode intensities are related to local mode intensities via an adiabatic connection scheme (ACS). The ACS reveals intensity changes due to local mode mixing and avoided crossings, which are easily identified and quantified. The infrared intensities of simple molecules such as H
2
O, CH
4
, O
3
, HOOH, CH
3
OH, and the water dimer are discussed, and the influence of isotopes is quantified.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-014-1451-3</doi></addata></record> |
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| source | Springer Nature |
| subjects | Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Dunning Festschrift Collection Inorganic Chemistry Organic Chemistry Physical Chemistry Regular Article Theoretical and Computational Chemistry |
| title | Properties of local vibrational modes: the infrared intensity |
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