The magnetic state in LaCoO3 changes from the low spin state (S=0) to the mixed state with a thermally excited intermediate spin state (IS) (S=1) above about 50 K. The partially filled e(g) orbital in the IS state has a nature of Jahn-Teller (JT) distortion. The cooperative JT distortion causes an orbital order. We found that all Raman active phonon modes are affected by the excitation of IS Co3+ ions. Especially, the JT vibration mode shows anomalous temperature dependence.
A local Schrödinger equation (LSE) method is proposed for solving the Schrödinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10 ÿ5 Hartree in total energy. The potential energy curves of H 2 and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.
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