Local characteristics of the electronic structure of MgO: LCAO and plane‐wave calculations
作者： I. I. Tupitsyn , D. E. Usvyat , R. A. Evarestov , V. P. Smirnov
DOI: 10.1002/QUA.20408
关键词: Tight binding 、 Molecular orbital theory 、 Molecular physics 、 Atomic physics 、 Molecular orbital 、 Linear combination of atomic orbitals 、 Chemistry 、 Cubic harmonic 、 Slater-type orbital 、 Electronic structure 、 Basis set
摘要: Linear combinations of atomic orbitals and plane-wave calculations the electronic structure ionic crystal MgO were performed. Local characteristics this are obtained using traditional approaches method based on Wannier-type (WTAOs). It is demonstrated that results conventional methods for chemical bonding analysis in contradictory unreasonable. On contrary, WTAO both types basis correctly exhibit nature crystal. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem,
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