SAC-CI Calculation of a Series of the Lowest 2-Pi-States of HCl+ and HBr+ Ions
The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obtained for a series of low-lying 2Pi-states starting from the ground state, X-2Pi. The PEC for both HC...
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| creator | Gurin, Valerij S Korolkov, Mikhael V Matulis, Vitaly E |
| description | The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obtained for a series of low-lying 2Pi-states starting from the ground state, X-2Pi. The PEC for both HCl+ and HBr+ reveal the corresponding asymptotic behavior beginning from the interatomic distances ~8 a0 for the first three states. These states are well separated, while a complex behavior occurs for the set of 4^2Pi-6^2Pi states with a bound character at short distances. |
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Potential energy curves (PEC) are obtained for a series of low-lying 2Pi-states starting from the ground state, X-2Pi. The PEC for both HCl+ and HBr+ reveal the corresponding asymptotic behavior beginning from the interatomic distances ~8 a0 for the first three states. These states are well separated, while a complex behavior occurs for the set of 4^2Pi-6^2Pi states with a bound character at short distances.</description><identifier>EISSN: 2331-8422</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Asymptotic properties ; Configuration interaction ; Electronic structure ; Mathematical analysis ; Molecular ions ; Molecular structure ; Potential energy</subject><ispartof>arXiv.org, 2012-02</ispartof><rights>2012. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). 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Potential energy curves (PEC) are obtained for a series of low-lying 2Pi-states starting from the ground state, X-2Pi. The PEC for both HCl+ and HBr+ reveal the corresponding asymptotic behavior beginning from the interatomic distances ~8 a0 for the first three states. These states are well separated, while a complex behavior occurs for the set of 4^2Pi-6^2Pi states with a bound character at short distances.</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><oa>free_for_read</oa></addata></record> |
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| subjects | Asymptotic properties Configuration interaction Electronic structure Mathematical analysis Molecular ions Molecular structure Potential energy |
| title | SAC-CI Calculation of a Series of the Lowest 2-Pi-States of HCl+ and HBr+ Ions |
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