Excited states of boron isoelectronic series from explicitly correlated wave functions.
The ground state and some low-lying excited states arising from the 1s2 2s2p2 configuration of the boron isoelectronic series are studied starting from explicitly correlated multideterminant wave functions. One- and two-body densities in position space have been calculated and different expectation values such as <delta(r)>, <rn>, <delta(r12)>, <r12 n>, <delta(R)>, and <R(n)>, where r, r12, and R stand for the electron-nucleus, interelectronic, and two electron center of mass coordinates, respectively, have been obtained. The energetic ordering of the excited states and the fulfillment of the Hund's rules is analyzed systematically along the isoelectronic series in terms of the electron-electron and electron-nucleus potential energies. The effects of electronic correlations have been systematically studied by comparing the correlated results with the corresponding noncorrelated ones. All the calculations have been done by using the variational Monte Carlo method.
Gálvez
F J
FJ
Departamento de Física Moderna, Facultad de Ciencias, Universidad de Granada, E-18071 Granada, Spain.
Buendía
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E
Sarsa
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