H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters
The hydrogen molecules H _2 and ${{\left( {{H}_{2}} \right)}_{2}}$ are analyzed with electronic correlations taken into account between the $1s$ electrons in an exact manner. The optimal single-particle Slater orbitals are evaluated in the correlated state of H _2 by combining their variational dete...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2014-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/16/12/123022 |
| _version_ | 1797751539116277760 |
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| author | Andrzej P Kądzielawa Agata Bielas Marcello Acquarone Andrzej Biborski Maciej M Maśka Józef Spałek |
| author_facet | Andrzej P Kądzielawa Agata Bielas Marcello Acquarone Andrzej Biborski Maciej M Maśka Józef Spałek |
| author_sort | Andrzej P Kądzielawa |
| collection | DOAJ |
| description | The hydrogen molecules H _2 and ${{\left( {{H}_{2}} \right)}_{2}}$ are analyzed with electronic correlations taken into account between the $1s$ electrons in an exact manner. The optimal single-particle Slater orbitals are evaluated in the correlated state of H _2 by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron–ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contributions up to the ninth order in the relative displacement of the ions from their static equilibrium value. The applicability of the model to solid molecular hydrogen is briefly analyzed by calculating intermolecular microscopic parameters for the $2\times {{H}_{2}}$ rectangular configuration, as well its ground state energy. |
| first_indexed | 2024-03-12T16:49:59Z |
| format | Article |
| id | doaj.art-cd0e444c802c45039bd738201b869385 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-03-12T16:49:59Z |
| publishDate | 2014-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-cd0e444c802c45039bd738201b8693852023-08-08T11:24:18ZengIOP PublishingNew Journal of Physics1367-26302014-01-01161212302210.1088/1367-2630/16/12/123022H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parametersAndrzej P Kądzielawa0Agata Bielas1Marcello Acquarone2Andrzej Biborski3Maciej M Maśka4Józef Spałek5Instytut Fizyki im. Mariana Smoluchowskiego, Uniwersytet Jagielloski , ulica Łojasiewicza 11, PL-30348 Kraków, PolandInstytut Fizyki, Uniwersytet Śląski , ulica Uniwersytecka 4, PL-40007 Katowice, PolandDipartimento di Fisica e Scienze della Terra dellUniversità di Parma , I-43100 Parma, ItalyAkademickie Centrum Materiałów i Nanotechnologii, AGH Akademia Górniczo-Hutnicza , Aleja Mickiewicza 30, PL-30059 Kraków, PolandInstytut Fizyki, Uniwersytet Śląski , ulica Uniwersytecka 4, PL-40007 Katowice, PolandInstytut Fizyki im. Mariana Smoluchowskiego, Uniwersytet Jagielloski , ulica Łojasiewicza 11, PL-30348 Kraków, Poland; Akademickie Centrum Materiałów i Nanotechnologii, AGH Akademia Górniczo-Hutnicza , Aleja Mickiewicza 30, PL-30059 Kraków, PolandThe hydrogen molecules H _2 and ${{\left( {{H}_{2}} \right)}_{2}}$ are analyzed with electronic correlations taken into account between the $1s$ electrons in an exact manner. The optimal single-particle Slater orbitals are evaluated in the correlated state of H _2 by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron–ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contributions up to the ninth order in the relative displacement of the ions from their static equilibrium value. The applicability of the model to solid molecular hydrogen is briefly analyzed by calculating intermolecular microscopic parameters for the $2\times {{H}_{2}}$ rectangular configuration, as well its ground state energy.https://doi.org/10.1088/1367-2630/16/12/123022hydrogen moleculeselectron-proton coupling for hydrogen moleculeelectronic correlations for hydrogen moleculeintermolecular hopping and interaction parameters71.10.Fd31.15.V- |
| spellingShingle | Andrzej P Kądzielawa Agata Bielas Marcello Acquarone Andrzej Biborski Maciej M Maśka Józef Spałek H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters New Journal of Physics hydrogen molecules electron-proton coupling for hydrogen molecule electronic correlations for hydrogen molecule intermolecular hopping and interaction parameters 71.10.Fd 31.15.V- |
| title | H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters |
| title_full | H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters |
| title_fullStr | H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters |
| title_full_unstemmed | H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters |
| title_short | H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters |
| title_sort | h2 and h2 2 molecules with an ab initio optimization of wave functions in correlated state electron proton couplings and intermolecular microscopic parameters |
| topic | hydrogen molecules electron-proton coupling for hydrogen molecule electronic correlations for hydrogen molecule intermolecular hopping and interaction parameters 71.10.Fd 31.15.V- |
| url | https://doi.org/10.1088/1367-2630/16/12/123022 |
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