scholarly journals On the Electronic Structure of LiH Atomic Orbital Approach with Configurational Interaction

1953 ◽  
Vol 10 (3) ◽  
pp. 362-363 ◽  
Author(s):  
Kazuhisa Tomita ◽  
Kiyoshi Fukui
Keyword(s):  
Electronic Structure ◽  
Atomic Orbital ◽  
Configurational Interaction

Annealing temperature dependence of local atomic and electronic structure of polycrystalline La0.5Sr0.5MnO3

2015 ◽  
Vol 29 (03) ◽  
pp. 1550006 ◽  
Author(s):  
Hong-Guang Zhang ◽  
Yong-Tao Li ◽  
Liang Xie ◽  
Xue-Guang Dong ◽  
Qi Li
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Annealing Temperature ◽  
Atomic Orbital ◽  
Photoemission Spectroscopy ◽  
X Ray ◽  
X Ray Absorption ◽  
Atomic And Electronic Structure ◽  
Annealing Temperature Dependence ◽  
Octahedral Distortion

The local atomic and electronic structure of La 0.5 Sr 0.5 MnO 3 was investigated at different annealing temperatures (TA) by X-ray absorption spectroscopy (XAS) and photoemission spectroscopy (XPS). The extended X-ray absorption fine structure indicates that the MnO 6 octahedral distortion is reduced by increasing TA. The chemical shift for the sample with TA = 1350° C measured by XPS of Mn 2p core level demonstrates the increasing of Mn 3+ ions content. From the deconvolution of valence band photoemission spectra, the number of eg electron is also proved to increase with increasing TA. It is also demonstrated that there is a strongest hybridization between O 2p and surrounding atomic orbital states in sample with TA = 1350° C , which is consistent with valence band photoemission.

Recap: Molecular Orbitals and Common Misconceptions

2020 ◽  
pp. 217-230
Author(s):  
Jochen Autschbach
Keyword(s):  
Electronic Structure ◽  
Linear Combination ◽  
Atomic Orbital ◽  
Molecular Orbitals ◽  
Basis Functions ◽  
Structure Of Molecules ◽  
Common Misconceptions

This chapter recapitulates the series of approximations that lead to the commonly used description of the electronic structure of molecules in terms of molecular orbitals (MOs), which in turn are usually expressed as linear combination of atomic orbital-like basis functions. Next, a number of common misconceptions about orbitals are discussed, such that the reader is aware of not only what electron orbitals are but also what they are not.

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