Abstract:The electronic structure
of BeSe and BeTe molecules has been investigated
using the ab initio CASSCF/(MRCI + Q) method at the
spin-free and spin-orbit level. The potential energy curves, the permanent
dipole moment, the spectroscopic constants T
e, R
e, ωe, and B
e, and the dissociation energy D
e are determined in addition to the vertical transition
energy Tv. The molecules’ percentages of ionic character
are deduced, and the trends of the spectroscopic constants of the
two molecules are compared and justifie… Show more
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