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Full configuration interaction calculation of singlet excited states of Be3

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Full configuration interaction calculation of singlet excited states of Be3

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dc.contributor.author Junquera Hernández, José Miguel
dc.contributor.author Sánchez Marín, José
dc.contributor.author Bendazzoli, Gian Luigi
dc.contributor.author Evangelisti, Stefano
dc.date.accessioned 2010-06-14T08:08:50Z
dc.date.available 2010-06-14T08:08:50Z
dc.date.issued 2004
dc.identifier.citation JUNQUERA HERNÁNDEZ, José Miguel ; SÁNCHEZ MARÍN, José ; BENDAZZOLI, Gian Luigi ; EVANGELISTI, Stefano. Full configuration interaction calculation of singlet excited states of Be3. En: Journal of Chemical Physics, 2004, vol. 121, no. 15 en
dc.identifier.uri http://hdl.handle.net/10550/12945
dc.description.abstract The full configuration interaction (FCI) study of the singlets vertical spectrum of the neutral beryllium trimer has been performed using atomic natural orbitals [3s2p1d] basis set. The FCI triangular equilibrium structure of the ground state has been used to calculate the FCI vertical excitation energies up to 4.8 eV. The FCI vertical ionization potential for the same geometry and basis set amounts to 7.6292 eV. The FCI dipole and quadrupole transition moments from the ground state are reported as well. The FCI electric quadrupole moment of the X 3A1′ ground state has been also calculated with the same basis set (Θzz = −2.6461 a.u., Θxx = Θyy = −1/2Θzz). Twelve of the 19 calculated excited singlets are doubly excited states. Most of the states have large multiconfigurational character. These results provide benchmark values for electronic correlation multireference methods. (4e×6MO)CAS-SDCI values for the same energies and properties are also reported. en_US
dc.language.iso en en
dc.subject Beryllium ; Configuration interactions ; Excited states ; Orbital calculations ; Ground states ; Ionisation potential ; Molecular configurations ; Transition moments ; Quadrupole moments ; Molecular moments ; Electron correlations ; Atomic clusters en
dc.title Full configuration interaction calculation of singlet excited states of Be3 en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.1792152 en
dc.identifier.idgrec 016000 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000121000015007103000001&idtype=cvips&prog=normal&doi=10.1063/1.1792152 en

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