Multidimensional characterization of the conical intersection seam in the normal mode space
Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers. The nonadiabatic bifurcation behavior of the reactive flux into either the Herzb...
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| Veröffentlicht in: | Chemical science (Cambridge) 2020-07, Vol.11 (26), p.6856-6861 |
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| creator | Lee, Heesung Kim, So-Yeon Kim, Sang Kyu |
| description | Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers. The nonadiabatic bifurcation behavior of the reactive flux into either the Herzberg type-I (electronic) or type-II (vibrational) predissociation pathway is found to be strongly dependent on the quantum nature of the S
1
/S
2
vibronic eigenstate, providing the essential information about structure and dynamic character of the conical intersection seam projected onto the normal mode space. By modifying the nature of the normal mode space through partial or full H/D substitution of the molecule, multiple aspects of the conical intersection seam could be characterized from different viewpoints set by the adjusted normal mode space. Theoretical calculations of potential energy curves along selected normal mode displacements support the experiment.
Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers. |
| doi_str_mv | 10.1039/d0sc02045a |
| format | Article |
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1
/S
2
vibronic eigenstate, providing the essential information about structure and dynamic character of the conical intersection seam projected onto the normal mode space. By modifying the nature of the normal mode space through partial or full H/D substitution of the molecule, multiple aspects of the conical intersection seam could be characterized from different viewpoints set by the adjusted normal mode space. Theoretical calculations of potential energy curves along selected normal mode displacements support the experiment.
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1
/S
2
vibronic eigenstate, providing the essential information about structure and dynamic character of the conical intersection seam projected onto the normal mode space. By modifying the nature of the normal mode space through partial or full H/D substitution of the molecule, multiple aspects of the conical intersection seam could be characterized from different viewpoints set by the adjusted normal mode space. Theoretical calculations of potential energy curves along selected normal mode displacements support the experiment.
Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers.</description><subject>Bifurcations</subject><subject>Chemistry</subject><subject>Eigenvectors</subject><subject>Potential energy</subject><subject>Transition probabilities</subject><issn>2041-6520</issn><issn>2041-6539</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9kU1LxDAQhoMoKqsX70LFiwirkya1yUVY1k9QPKgnD2E2Sd1I26xJK-ivN-7Kih7MZYZ5HoYwLyE7FI4oMHlsIGrIgRe4QjZTpcOTgsnVZZ_DBtmO8QXSY4wWeblONhhL_QnAJnm67evOGdfYNjrfYp3pKQbUnQ3uA7s0ynyVdVObad86nbhrE4tWz1m02KTJXGh9aBJvvLFZnKG2W2Stwjra7e86II8X5w_jq-HN3eX1eHQz1JzRboiFmFQaKEUqGEw4ciEklYKWVEgjhBVSQ1nlVla05NSURhuOlck5lIKjYANyutg76yeNNdq2XcBazYJrMLwrj079Jq2bqmf_psoCuExnGZCD7wXBv_Y2dqpxUdu6xtb6PqqccykLzlme1P0_6ovvQ7rbl5VTACmKMlmHC0sHH2Ow1fIzFNRXbOoM7sfz2EZJ3l3IIeql9xNr4nv_cTUzFfsE1bSecw</recordid><startdate>20200714</startdate><enddate>20200714</enddate><creator>Lee, Heesung</creator><creator>Kim, So-Yeon</creator><creator>Kim, Sang Kyu</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0003-4803-1327</orcidid><orcidid>https://orcid.org/0000-0001-7056-4053</orcidid></search><sort><creationdate>20200714</creationdate><title>Multidimensional characterization of the conical intersection seam in the normal mode space</title><author>Lee, Heesung ; Kim, So-Yeon ; Kim, Sang Kyu</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c431t-a58bfc011a1830b4a488919817189d88e89c07f2e9f1741d7dcd4afd240784a83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Bifurcations</topic><topic>Chemistry</topic><topic>Eigenvectors</topic><topic>Potential energy</topic><topic>Transition probabilities</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Lee, Heesung</creatorcontrib><creatorcontrib>Kim, So-Yeon</creatorcontrib><creatorcontrib>Kim, Sang Kyu</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Chemical science (Cambridge)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Lee, Heesung</au><au>Kim, So-Yeon</au><au>Kim, Sang Kyu</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Multidimensional characterization of the conical intersection seam in the normal mode space</atitle><jtitle>Chemical science (Cambridge)</jtitle><date>2020-07-14</date><risdate>2020</risdate><volume>11</volume><issue>26</issue><spage>6856</spage><epage>6861</epage><pages>6856-6861</pages><issn>2041-6520</issn><eissn>2041-6539</eissn><abstract>Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers. The nonadiabatic bifurcation behavior of the reactive flux into either the Herzberg type-I (electronic) or type-II (vibrational) predissociation pathway is found to be strongly dependent on the quantum nature of the S
1
/S
2
vibronic eigenstate, providing the essential information about structure and dynamic character of the conical intersection seam projected onto the normal mode space. By modifying the nature of the normal mode space through partial or full H/D substitution of the molecule, multiple aspects of the conical intersection seam could be characterized from different viewpoints set by the adjusted normal mode space. Theoretical calculations of potential energy curves along selected normal mode displacements support the experiment.
Multidimensional conical intersection seam has been characterized by utilizing the dynamic resonances in the nonadiabatic transition probability experimentally observed in the predissociation of thioanisole isotopomers.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>33033600</pmid><doi>10.1039/d0sc02045a</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0003-4803-1327</orcidid><orcidid>https://orcid.org/0000-0001-7056-4053</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2041-6520 |
| ispartof | Chemical science (Cambridge), 2020-07, Vol.11 (26), p.6856-6861 |
| issn | 2041-6520 2041-6539 |
| language | eng |
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| source | DOAJ Directory of Open Access Journals; Elektronische Zeitschriftenbibliothek - Frei zugängliche E-Journals; PubMed Central; PubMed Central Open Access |
| subjects | Bifurcations Chemistry Eigenvectors Potential energy Transition probabilities |
| title | Multidimensional characterization of the conical intersection seam in the normal mode space |
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