Full configuration interaction calculation of singlet excited states of Be3
NAGIOS: RODERIC FUNCIONANDO

Full configuration interaction calculation of singlet excited states of Be3

DSpace Repository

Full configuration interaction calculation of singlet excited states of Be3

Show simple item record

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.uri http://hdl.handle.net/10550/12945
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000121000015007103000001&idtype=cvips&prog=normal&doi=10.1063/1.1792152 en
dc.source 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.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 info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.1792152 en
dc.description.abstractenglish 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
dc.description.private jose.sanchez@uv.es en
dc.identifier.idgrec 016000 en

View       (88.25Kb)

This item appears in the following Collection(s)

Show simple item record

Search DSpace

Advanced Search

Browse

Statistics