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A tight-binding investigation is performed of the electronic structure of a semi-infinite monatomic chain, whose atomic orbitals are assumed to be non-orthogonal, so that the effects of overlap can be taken into account. In addition to markedly modifying the bulk band-edges, the presence of overlap also greatly influences the position and existence of the surface states. These latter effects are examined in detail. 相似文献
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Radiative decay from doubly to singly excited states of He via generalization of Laguerre-type orbitals: A non-orthogonal formalism 下载免费PDF全文
By taking full account of the non-orthogonality of the orbitals
between the low-lying doubly excited states 1Po and the
singly excited states 1Se and 12De of He, the
corresponding radiative decay rates have been investigated
theoretically via analytic generalized Laguerre-type atomic orbitals
at a nearly numerical multi-configuration self-consistent field
accuracy in a general non-orthogonal configuration interaction
scheme. From these rates, we calculate the VUV photon emission and
metastable atom spectra, and both are found to be in good qualitative
agreement with recent excellent measurements. We obtain,
successfully, the enhancement of the VUV photon spectrum,
experimentally observed at the energy of (2s4p-4s2p)/(2p,3d)
1Po as compared with other nearby lying states. The
mechanism proposed by Odling-Smee et al is verified, implying
that taking appropriate account of the overlap existing between
orbitals of the low-lying doubly excited and singly excited states
(especially important for the compact orbitals) can reveal basic
physical dominant mechanism and is crucial in understanding these
spectra. 相似文献
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