Full configuration interaction calculation of singlet excited states of Be3
| Autor: | José M. Junquera-Hernández, José Sánchez-Marín, Stefano Evangelisti, Gian Luigi Bendazzoli |
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| Přispěvatelé: | J.M. Junquera-Hernández, J. Sánchez-Marín, G. L. Bendazzoli, S. Evangelisti |
| Rok vydání: | 2004 |
| Předmět: |
Atomic clusters
Electron correlations Ionisation potential General Physics and Astronomy Full configuration interaction Beryllium Configuration interactions Excited states Orbital calculations Ground states Molecular configurations Transition moments Quadrupole moments Molecular moments Physical and Theoretical Chemistry FÍSICA::Química física [UNESCO] Basis set Electronic correlation Chemistry Physics::Physics Education UNESCO::FÍSICA::Química física Dipole Excited state Quadrupole Atomic physics Ionization energy Ground state |
| Zdroj: | 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 RODERIC. Repositorio Institucional de la Universitat de Valéncia instname |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.1792152 |
| Popis: | 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 (3)A(1) (') ground state has been also calculated with the same basis set (Theta(zz)=-2.6461 a.u., Theta(xx)=Theta(yy)=-1/2Theta(zz)). 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. (4ex6MO)CAS-SDCI values for the same energies and properties are also reported. |
| Databáze: | OpenAIRE |
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