The lithium potential in the Aïr massif is represented by mineral index of spodumene pegmatites and, lepidolite pegmatites. The mineral deposits of lithium occur in cluster or veins that cut the host rock or are ...The lithium potential in the Aïr massif is represented by mineral index of spodumene pegmatites and, lepidolite pegmatites. The mineral deposits of lithium occur in cluster or veins that cut the host rock or are located near the contact between the greenstone belt and granitic massif. The evidence of lithium is in the form of clusters or disseminated and stockwerk. Mineralogical characteristics show similarities between the Air Massif pegmatites and indicate the same homogenous source during the magma-generation process. The pegmatite rocks attracted the attention due to their wide exposure and composition, well appearance, and economically hosting of significant rare earth metals such as Sn and W. The mineralogical and petrographical investigations on the eight pegmatites rocks samples observed have a relative similarity, while a little difference in the shapes attributed to the ratio in the pegmatite rocks of the minerals. The occurrence of the kink band indicates the influence of the tectonic processes which affected the Aïr massif after the emplacement of late magmatic or post-magmatic pegmatites by injection into fractured rocks in the upper part of the crust. The Air Massif pegmatite has higher concentrations Li and of all trace elements except Hf and occasionally Zr, Ti, Sn and Mg of for the economic exploration.展开更多
A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions ...A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.展开更多
文摘The lithium potential in the Aïr massif is represented by mineral index of spodumene pegmatites and, lepidolite pegmatites. The mineral deposits of lithium occur in cluster or veins that cut the host rock or are located near the contact between the greenstone belt and granitic massif. The evidence of lithium is in the form of clusters or disseminated and stockwerk. Mineralogical characteristics show similarities between the Air Massif pegmatites and indicate the same homogenous source during the magma-generation process. The pegmatite rocks attracted the attention due to their wide exposure and composition, well appearance, and economically hosting of significant rare earth metals such as Sn and W. The mineralogical and petrographical investigations on the eight pegmatites rocks samples observed have a relative similarity, while a little difference in the shapes attributed to the ratio in the pegmatite rocks of the minerals. The occurrence of the kink band indicates the influence of the tectonic processes which affected the Aïr massif after the emplacement of late magmatic or post-magmatic pegmatites by injection into fractured rocks in the upper part of the crust. The Air Massif pegmatite has higher concentrations Li and of all trace elements except Hf and occasionally Zr, Ti, Sn and Mg of for the economic exploration.
基金the financial support of Conselho Nacional de Desenvolvimento Científico e Tecnológico and Coordenacao de Aperfeic oamento de Pessoal de Nível Superior (Brazilian Agencies)。
文摘A segmented basis set of quadruple zeta valence quality plus polarization functions(QZP)for H through Xe was developed to be used in conjunction with the ZORA Hamiltonian.This set was augmented with diffuse functions to describe electrons farther away from the nuclei adequately.Using the ZORA-CCSD(T)/QZP-ZORA theoretical model,atomic ionization energies and bond lengths,harmonic vibrational frequencies,and atomization energies of some molecules were calculated.The addition of core-valence corrections has been shown to improve the agreement between theoretical and experimental results for molecular properties.For atomization energies,a similar observation emerges when considering spin-orbit couplings.With the augmented QZP-ZORA set,static mean dipole polarizabilities of a set of atoms were calculated and compared with previously published recommended and experimental values.Performance evaluations of the ZORA and Douglas–Kroll–Hess Hamiltonians were made for each property studied.
