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🔍 patrick labatut 📂 Chemistry
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Chemistry Preprint PDF DOI

Generalization of Brillouin theorem for the non-relativistic electronic Schr\"odinger equation in relation to coupling strength parameter, and its consequences in single determinant basis sets for configuration interactions

Sandor Kristyan · 2017

The Brillouin theorem has been generalized for the extended non-relativistic electronic Hamiltonian (Hkin+ Hne+ aHee) in relation to coupling strength parameter (a), as well as for the configuration i…

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Chemistry Preprint PDF DOI

Fe3+ paramagnetic ion in {\alpha}-Al2 O3 energy levels revisited. Application to a 31 GHz Maser proposal

M. Mrad, P. Y. Bourgeois, Y. Kersale, V. Giordano · 2012

The molecular structure of a 3d 5 configuration ion in a trigonal ligand field is theoretically established on the basis of the 252\times252 complete energy matrice. The optical absorption and the ele…

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