Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface
The high-resolution infrared spectrum of IC 3 N has been the subject of numerous experimental studies. Relying on a hybrid anharmonic potential CCSD(T) -F12b/ MP2-F12 with cc-pVTZ-F12b basis sets and the application of a pure variational method (VCI), the IR spectrum of IC 3 N was calculated between...
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| Veröffentlicht in: | Theoretical chemistry accounts 2022-11, Vol.141 (11), Article 64 |
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| creator | Pouchan, Claude Dargelos, Alain Karamanis, Panaghiotis |
| description | The high-resolution infrared spectrum of IC
3
N has been the subject of numerous experimental studies. Relying on a hybrid anharmonic potential CCSD(T) -F12b/ MP2-F12 with cc-pVTZ-F12b basis sets and the application of a pure variational method (VCI), the IR spectrum of IC
3
N was calculated between 100 and 4600 cm
−1
. These calculations allowed us to revisit the entire IR spectrum and assign a large part of its overtones, combinations bands with respect to experimental measurements. As it is shown in this work, the observed bands located at 1031 and 955 cm
−1
could be explained in terms of Fermi resonance. |
| doi_str_mv | 10.1007/s00214-022-02923-4 |
| format | Article |
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3
N has been the subject of numerous experimental studies. Relying on a hybrid anharmonic potential CCSD(T) -F12b/ MP2-F12 with cc-pVTZ-F12b basis sets and the application of a pure variational method (VCI), the IR spectrum of IC
3
N was calculated between 100 and 4600 cm
−1
. These calculations allowed us to revisit the entire IR spectrum and assign a large part of its overtones, combinations bands with respect to experimental measurements. As it is shown in this work, the observed bands located at 1031 and 955 cm
−1
could be explained in terms of Fermi resonance.</description><identifier>ISSN: 1432-881X</identifier><identifier>EISSN: 1432-2234</identifier><identifier>DOI: 10.1007/s00214-022-02923-4</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Anharmonicity ; Atomic/Molecular Structure and Spectra ; Chemical Sciences ; Chemistry ; Chemistry and Materials Science ; Infrared radiation ; Inorganic Chemistry ; Mathematical analysis ; or physical chemistry ; Organic Chemistry ; Physical Chemistry ; Potential energy ; Regular Article ; Theoretical and ; Theoretical and Computational Chemistry ; Vibrational spectra</subject><ispartof>Theoretical chemistry accounts, 2022-11, Vol.141 (11), Article 64</ispartof><rights>The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c348t-50d514690c19274b6881a9da87967a927b8fd055b37c532ebc50192cb4f5ec9f3</cites><orcidid>0000-0003-3841-4922 ; 0000-0002-1774-7624 ; 0000-0002-6335-5824</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00214-022-02923-4$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00214-022-02923-4$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,778,782,883,27911,27912,41475,42544,51306</link.rule.ids><backlink>$$Uhttps://univ-pau.hal.science/hal-03864043$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Pouchan, Claude</creatorcontrib><creatorcontrib>Dargelos, Alain</creatorcontrib><creatorcontrib>Karamanis, Panaghiotis</creatorcontrib><title>Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface</title><title>Theoretical chemistry accounts</title><addtitle>Theor Chem Acc</addtitle><description>The high-resolution infrared spectrum of IC
3
N has been the subject of numerous experimental studies. Relying on a hybrid anharmonic potential CCSD(T) -F12b/ MP2-F12 with cc-pVTZ-F12b basis sets and the application of a pure variational method (VCI), the IR spectrum of IC
3
N was calculated between 100 and 4600 cm
−1
. These calculations allowed us to revisit the entire IR spectrum and assign a large part of its overtones, combinations bands with respect to experimental measurements. As it is shown in this work, the observed bands located at 1031 and 955 cm
−1
could be explained in terms of Fermi resonance.</description><subject>Anharmonicity</subject><subject>Atomic/Molecular Structure and Spectra</subject><subject>Chemical Sciences</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Infrared radiation</subject><subject>Inorganic Chemistry</subject><subject>Mathematical analysis</subject><subject>or physical chemistry</subject><subject>Organic Chemistry</subject><subject>Physical Chemistry</subject><subject>Potential energy</subject><subject>Regular Article</subject><subject>Theoretical and</subject><subject>Theoretical and Computational Chemistry</subject><subject>Vibrational spectra</subject><issn>1432-881X</issn><issn>1432-2234</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNp9kU1OwzAQhSMEElC4ACtLbOjC1L9JvESBQqXyIxUQO8txHAhq42AniO44BlyvJ8ElCHYsRjMafe9JMy-KDjA6xgglI48QwQwiQkIJQiHbiHYwowQSQtnmz5ym-GE72vX-GQWe8GQneruvcqfaytZqDmaN0a3rFsCWYPX-QWFlCwsJbJxtlrWpq9ZVcwOOJhm9Gq7eP0Hp7AIorbtgYUCWzU6PbodwjEk-urwh6wE0tjV1WwV3Uxv3uAS-c6XSZi_aKtXcm_2fPojuxme32QWcXp9PspMp1JSlLeSo4JjFAmksSMLyONygRKHSRMSJCqs8LQvEeU4TzSkxueYokDpnJTdalHQQDXvfJzWXjasWyi2lVZW8OJnK9Q7RNGaI0Vcc2MOeDQe_dMa38tl2LnzGS5IQJlDMhQgU6SntrPfOlL-2GMl1GrJPQ4YXy-80JAsi2ot8gOtH4_6s_1F9ARpbiwo</recordid><startdate>20221101</startdate><enddate>20221101</enddate><creator>Pouchan, Claude</creator><creator>Dargelos, Alain</creator><creator>Karamanis, Panaghiotis</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><general>Springer Verlag</general><scope>AAYXX</scope><scope>CITATION</scope><scope>1XC</scope><scope>VOOES</scope><orcidid>https://orcid.org/0000-0003-3841-4922</orcidid><orcidid>https://orcid.org/0000-0002-1774-7624</orcidid><orcidid>https://orcid.org/0000-0002-6335-5824</orcidid></search><sort><creationdate>20221101</creationdate><title>Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface</title><author>Pouchan, Claude ; Dargelos, Alain ; Karamanis, Panaghiotis</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-50d514690c19274b6881a9da87967a927b8fd055b37c532ebc50192cb4f5ec9f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Anharmonicity</topic><topic>Atomic/Molecular Structure and Spectra</topic><topic>Chemical Sciences</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Infrared radiation</topic><topic>Inorganic Chemistry</topic><topic>Mathematical analysis</topic><topic>or physical chemistry</topic><topic>Organic Chemistry</topic><topic>Physical Chemistry</topic><topic>Potential energy</topic><topic>Regular Article</topic><topic>Theoretical and</topic><topic>Theoretical and Computational Chemistry</topic><topic>Vibrational spectra</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Pouchan, Claude</creatorcontrib><creatorcontrib>Dargelos, Alain</creatorcontrib><creatorcontrib>Karamanis, Panaghiotis</creatorcontrib><collection>CrossRef</collection><collection>Hyper Article en Ligne (HAL)</collection><collection>Hyper Article en Ligne (HAL) (Open Access)</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Pouchan, Claude</au><au>Dargelos, Alain</au><au>Karamanis, Panaghiotis</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface</atitle><jtitle>Theoretical chemistry accounts</jtitle><stitle>Theor Chem Acc</stitle><date>2022-11-01</date><risdate>2022</risdate><volume>141</volume><issue>11</issue><artnum>64</artnum><issn>1432-881X</issn><eissn>1432-2234</eissn><abstract>The high-resolution infrared spectrum of IC
3
N has been the subject of numerous experimental studies. Relying on a hybrid anharmonic potential CCSD(T) -F12b/ MP2-F12 with cc-pVTZ-F12b basis sets and the application of a pure variational method (VCI), the IR spectrum of IC
3
N was calculated between 100 and 4600 cm
−1
. These calculations allowed us to revisit the entire IR spectrum and assign a large part of its overtones, combinations bands with respect to experimental measurements. As it is shown in this work, the observed bands located at 1031 and 955 cm
−1
could be explained in terms of Fermi resonance.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00214-022-02923-4</doi><orcidid>https://orcid.org/0000-0003-3841-4922</orcidid><orcidid>https://orcid.org/0000-0002-1774-7624</orcidid><orcidid>https://orcid.org/0000-0002-6335-5824</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Anharmonicity Atomic/Molecular Structure and Spectra Chemical Sciences Chemistry Chemistry and Materials Science Infrared radiation Inorganic Chemistry Mathematical analysis or physical chemistry Organic Chemistry Physical Chemistry Potential energy Regular Article Theoretical and Theoretical and Computational Chemistry Vibrational spectra |
| title | Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface |
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