1. Full configuration interaction calculation of singlet excited states of Be3
- Author
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José M. Junquera-Hernández, José Sánchez-Marín, Stefano Evangelisti, Gian Luigi Bendazzoli, J.M. Junquera-Hernández, J. Sánchez-Marín, G. L. Bendazzoli, and S. Evangelisti
- Subjects
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 - 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 (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.
- Published
- 2004