A diabatic representation of the two lowest electronic states of Li3
Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential energy surfaces to the cubic Exe Jahn-Teller model we extract th...
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| creator | Elham Nour Ghassemi Larson, Jonas Larson, Asa |
| description | Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential energy surfaces to the cubic Exe Jahn-Teller model we extract the effective Jahn-Teller parameters corresponding to Li3. These are used to set up the transformation matrix which transforms from the adiabatic to a diabatic representation. This diabatization method gives a Hamiltonian for Li3 which is free from singular adiabatic couplings and should be accurate for large internuclear distances, and it thereby allows for bound dynamics in the vicinity of the conical intersection to be explored. |
| doi_str_mv | 10.48550/arxiv.1310.7528 |
| format | Article |
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The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential energy surfaces to the cubic Exe Jahn-Teller model we extract the effective Jahn-Teller parameters corresponding to Li3. These are used to set up the transformation matrix which transforms from the adiabatic to a diabatic representation. This diabatization method gives a Hamiltonian for Li3 which is free from singular adiabatic couplings and should be accurate for large internuclear distances, and it thereby allows for bound dynamics in the vicinity of the conical intersection to be explored.</description><identifier>EISSN: 2331-8422</identifier><identifier>DOI: 10.48550/arxiv.1310.7528</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Adiabatic flow ; Configuration interaction ; Couplings ; Electron states ; Jahn-Teller effect ; Physics - Atomic Physics ; Physics - Chemical Physics ; Potential energy ; Representations</subject><ispartof>arXiv.org, 2013-10</ispartof><rights>2013. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). 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This diabatization method gives a Hamiltonian for Li3 which is free from singular adiabatic couplings and should be accurate for large internuclear distances, and it thereby allows for bound dynamics in the vicinity of the conical intersection to be explored.</description><subject>Adiabatic flow</subject><subject>Configuration interaction</subject><subject>Couplings</subject><subject>Electron states</subject><subject>Jahn-Teller effect</subject><subject>Physics - Atomic Physics</subject><subject>Physics - Chemical Physics</subject><subject>Potential energy</subject><subject>Representations</subject><issn>2331-8422</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><sourceid>GOX</sourceid><recordid>eNotjz1rwzAQQEWh0JBm71QEnZ2e9WVpDOknGLpkN-dIog6u5UpO0_77yk2n447H8R4hNyWshZYS7jF-d1_rkudDJZm-IAvGeVlowdgVWaV0AACmKiYlX5CHDbUdtjh1exrdGF1yw5S3MNDg6fTu6HQKtA8nlybqerefYhgymzLk0szUHb8mlx775Fb_c0l2T4-77UtRvz2_bjd1gbKUBWKlsbXGImjgThkGHq2yTCrQnnswpXVcCyVNBUK0yvgK0ArTGsV9tl2S2_Pbv8JmjN0Hxp9mLm3m0gzcnYExhs9jNm4O4RiHrNQw0EKDYEryX6t7VR4</recordid><startdate>20131028</startdate><enddate>20131028</enddate><creator>Elham Nour Ghassemi</creator><creator>Larson, Jonas</creator><creator>Larson, Asa</creator><general>Cornell University Library, arXiv.org</general><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>L6V</scope><scope>M7S</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><scope>GOX</scope></search><sort><creationdate>20131028</creationdate><title>A diabatic representation of the two lowest electronic states of Li3</title><author>Elham Nour Ghassemi ; Larson, Jonas ; Larson, Asa</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a515-aa78abd9da0803e6920fad6d25608f3f091de3846597044b69f70ad49b963f553</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2013</creationdate><topic>Adiabatic flow</topic><topic>Configuration interaction</topic><topic>Couplings</topic><topic>Electron states</topic><topic>Jahn-Teller effect</topic><topic>Physics - Atomic Physics</topic><topic>Physics - Chemical Physics</topic><topic>Potential energy</topic><topic>Representations</topic><toplevel>online_resources</toplevel><creatorcontrib>Elham Nour Ghassemi</creatorcontrib><creatorcontrib>Larson, Jonas</creatorcontrib><creatorcontrib>Larson, Asa</creatorcontrib><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering Collection</collection><collection>arXiv.org</collection><jtitle>arXiv.org</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Elham Nour Ghassemi</au><au>Larson, Jonas</au><au>Larson, Asa</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A diabatic representation of the two lowest electronic states of Li3</atitle><jtitle>arXiv.org</jtitle><date>2013-10-28</date><risdate>2013</risdate><eissn>2331-8422</eissn><abstract>Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. 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| subjects | Adiabatic flow Configuration interaction Couplings Electron states Jahn-Teller effect Physics - Atomic Physics Physics - Chemical Physics Potential energy Representations |
| title | A diabatic representation of the two lowest electronic states of Li3 |
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