Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy
Correlated ab initio methods (CASPT2 and CCSD(T)) in conjunction with the ANO-RCC basis sets were used to calculate potential energy curves (PECs) of the ground, valence, and Rydberg electronic states of CsH with the inclusion of the scalar relativistic effects. The spectroscopic constants of bound...
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| Veröffentlicht in: | The Journal of chemical physics 2017-03, Vol.146 (10), p.104304-104304 |
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| container_title | The Journal of chemical physics |
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| creator | Škoviera, Ján Neogrády, Pavel Louis, Florent Pitoňák, Michal Černušák, Ivan |
| description | Correlated ab initio methods (CASPT2 and CCSD(T)) in conjunction with the ANO-RCC basis sets were used to calculate potential energy curves (PECs) of the ground, valence, and Rydberg electronic states of CsH with the inclusion of the scalar relativistic effects. The spectroscopic constants of bound states were calculated from the PECs and compared with previous theoretical and/or available experimental data. Absorption and emission spectra arising from the transition between X1Σ+ and A1Σ+ states were modelled using vibrational and rotational energy levels and corresponding nuclear wave functions obtained via the direct numerical integration of one-dimensional rovibrational Schrödinger equation in the CASPT2/ANO-RCC electronic potentials. The anharmonic shape of the A1Σ+ potential and the shape of the pertinent vibrational wave functions have an interesting impact on the final shape of the spectrum and result in the complicated fine structure of individual emission bands. |
| doi_str_mv | 10.1063/1.4978065 |
| format | Article |
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The spectroscopic constants of bound states were calculated from the PECs and compared with previous theoretical and/or available experimental data. Absorption and emission spectra arising from the transition between X1Σ+ and A1Σ+ states were modelled using vibrational and rotational energy levels and corresponding nuclear wave functions obtained via the direct numerical integration of one-dimensional rovibrational Schrödinger equation in the CASPT2/ANO-RCC electronic potentials. 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The spectroscopic constants of bound states were calculated from the PECs and compared with previous theoretical and/or available experimental data. Absorption and emission spectra arising from the transition between X1Σ+ and A1Σ+ states were modelled using vibrational and rotational energy levels and corresponding nuclear wave functions obtained via the direct numerical integration of one-dimensional rovibrational Schrödinger equation in the CASPT2/ANO-RCC electronic potentials. The anharmonic shape of the A1Σ+ potential and the shape of the pertinent vibrational wave functions have an interesting impact on the final shape of the spectrum and result in the complicated fine structure of individual emission bands.</description><subject>Absorption</subject><subject>Anharmonicity</subject><subject>Banded structure</subject><subject>Cesium</subject><subject>Cesium hydrides</subject><subject>Chemical Physics</subject><subject>Chemical Sciences</subject><subject>Electron states</subject><subject>Emission spectra</subject><subject>Energy levels</subject><subject>Fine structure</subject><subject>Mathematical models</subject><subject>Numerical integration</subject><subject>or physical chemistry</subject><subject>Physics</subject><subject>Potential energy</subject><subject>Relativistic effects</subject><subject>Schrodinger equation</subject><subject>Spectrum analysis</subject><subject>Theoretical and</subject><subject>Wave functions</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNpdUW1K5EAQbUTB8ePH3qDBP4pEq7qTTsd_w6DrwsguqLD_mk6nopFMOnYnwlxgD7BX2Pt4iD3JZlBW8E-9onhUvVePsS8IZwhKnuNZWuQaVLbFZgi6SHJVwDabAQhMCgVql-3F-AQAmIt0xmhhKTbjij-uq9BUdMFvbpPF_PbHneC9H6gbGtty6ig8rLkbwwtFbruKz_H1z-nfX79_bpDbMvrQD43vzmnVxDg1PPbkhuCj8_36gO3Uto10-I777P7q8m5xnSy_f_22mC8Th6rQSYFlBZDWWqqKcmunUmVpWmqlpEMooSBVgxNCoqizrCSVVk5KS6QqYfNa7rOTt72PtjV9aFY2rI23jbmeL81mBkJKpTL5ghP3-I3bB_88UhzMpNxR29qO_BgN6lyjBqn0RD36RH3yY-gmJ0agSDM5_Tz9OO4m1zFQ_V8BgtmEY9C8hyP_AafigUg</recordid><startdate>20170314</startdate><enddate>20170314</enddate><creator>Škoviera, Ján</creator><creator>Neogrády, Pavel</creator><creator>Louis, Florent</creator><creator>Pitoňák, Michal</creator><creator>Černušák, Ivan</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><scope>1XC</scope><orcidid>https://orcid.org/0000-0002-6597-3095</orcidid><orcidid>https://orcid.org/0000-0002-9533-557X</orcidid></search><sort><creationdate>20170314</creationdate><title>Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy</title><author>Škoviera, Ján ; Neogrády, Pavel ; Louis, Florent ; Pitoňák, Michal ; Černušák, Ivan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c1698-91bd004f836de7aade7d544b8663c10b09e6f0c22312f55be64dc33aee6d2a7f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Absorption</topic><topic>Anharmonicity</topic><topic>Banded structure</topic><topic>Cesium</topic><topic>Cesium hydrides</topic><topic>Chemical Physics</topic><topic>Chemical Sciences</topic><topic>Electron states</topic><topic>Emission spectra</topic><topic>Energy levels</topic><topic>Fine structure</topic><topic>Mathematical models</topic><topic>Numerical integration</topic><topic>or physical chemistry</topic><topic>Physics</topic><topic>Potential energy</topic><topic>Relativistic effects</topic><topic>Schrodinger equation</topic><topic>Spectrum analysis</topic><topic>Theoretical and</topic><topic>Wave functions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Škoviera, Ján</creatorcontrib><creatorcontrib>Neogrády, Pavel</creatorcontrib><creatorcontrib>Louis, Florent</creatorcontrib><creatorcontrib>Pitoňák, Michal</creatorcontrib><creatorcontrib>Černušák, Ivan</creatorcontrib><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>Hyper Article en Ligne (HAL)</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Škoviera, Ján</au><au>Neogrády, Pavel</au><au>Louis, Florent</au><au>Pitoňák, Michal</au><au>Černušák, Ivan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy</atitle><jtitle>The Journal of chemical physics</jtitle><date>2017-03-14</date><risdate>2017</risdate><volume>146</volume><issue>10</issue><spage>104304</spage><epage>104304</epage><pages>104304-104304</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>Correlated ab initio methods (CASPT2 and CCSD(T)) in conjunction with the ANO-RCC basis sets were used to calculate potential energy curves (PECs) of the ground, valence, and Rydberg electronic states of CsH with the inclusion of the scalar relativistic effects. The spectroscopic constants of bound states were calculated from the PECs and compared with previous theoretical and/or available experimental data. Absorption and emission spectra arising from the transition between X1Σ+ and A1Σ+ states were modelled using vibrational and rotational energy levels and corresponding nuclear wave functions obtained via the direct numerical integration of one-dimensional rovibrational Schrödinger equation in the CASPT2/ANO-RCC electronic potentials. The anharmonic shape of the A1Σ+ potential and the shape of the pertinent vibrational wave functions have an interesting impact on the final shape of the spectrum and result in the complicated fine structure of individual emission bands.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4978065</doi><tpages>1</tpages><orcidid>https://orcid.org/0000-0002-6597-3095</orcidid><orcidid>https://orcid.org/0000-0002-9533-557X</orcidid></addata></record> |
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| ispartof | The Journal of chemical physics, 2017-03, Vol.146 (10), p.104304-104304 |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Absorption Anharmonicity Banded structure Cesium Cesium hydrides Chemical Physics Chemical Sciences Electron states Emission spectra Energy levels Fine structure Mathematical models Numerical integration or physical chemistry Physics Potential energy Relativistic effects Schrodinger equation Spectrum analysis Theoretical and Wave functions |
| title | Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→X1Σ+ absorption/emission spectroscopy |
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