Natural bond orbital population analysis of para-substituted O-nitrosyl carboxylate compounds

2009 ◽  
Vol 20 (6) ◽  
pp. 1043-1048 ◽  
Author(s):  
Li Xiao-Hong ◽  
Chen Qing-Dong ◽  
Zhang Xian-Zhou
Keyword(s):  
Natural Bond Orbital ◽  
Population Analysis ◽  
Orbital Population

Natural bond orbital (NBO) population analysis of some benzyl nitrites

2010 ◽  
Vol 957 (1-3) ◽  
pp. 61-65 ◽  
Author(s):  
Xiao-Hong Li ◽  
Geng-Xin Yin ◽  
Xian-Zhou Zhang
Keyword(s):  
Natural Bond Orbital ◽  
Population Analysis

scholarly journals Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol

2014 ◽  
Vol 125 (1) ◽  
pp. 18-22 ◽  
Author(s):  
Rubarani P. Gangadharan ◽  
S. Sampath Krishnan
Keyword(s):  
Natural Bond Orbital ◽  
Population Analysis

Fe-family of superconductors: Influence of Ni dopant on the superconductivity in BaFe2As2 crystal and the relaxation volume

MRS Advances ◽  
2019 ◽  
Vol 4 (55-56) ◽  
pp. 3069-3076
Author(s):  
Jacques Soullard ◽  
Ilya G. Kaplan
Keyword(s):  
Electron Correlation ◽  
Population Analysis ◽  
Atomic Orbital ◽  
Cluster Method ◽  
Unconventional Superconductivity ◽  
Electronic Density ◽  
Orbital Population ◽  
Moller Plesset ◽  
Correlation Level ◽  
Plesset Perturbation Theory

ABSTRACTThe doped iron arsenides present outstanding properties, one of them is an unconventional superconductivity, an unusual coexistence of superconductivity and magnetism. We calculated the electronic structure of the pure and Ni-doped BaF e2As2 by the embedded cluster method at the electron correlation level; the latter is calculated through the second- order Møller Plesset perturbation theory. For the doped clusters, we calculated the relaxation of the first and second neighbors of the impurity by optimizing their positions in the cluster. The total electronic density is analyzed through natural bond orbitals and the population of each atomic orbital (basis function) is determined; the robustness of this determination is tested comparing results obtained for the unrelaxed and relaxed cluster. The orbital population analysis uncovers some properties of magnetism and superconductivity in BaFe2As2. From our results, linear elasticity allows us to estimate the relaxation volume of Ni impurity.

Theoretical Investigation on Structures and Stabilities of CuXenZ (n = 1 - 3, Z = - 1, 0, +1) Clusters

2010 ◽  
Vol 63 (3) ◽  
pp. 474 ◽  
Author(s):  
Li Xinying ◽  
Wu Senfeng ◽  
Zhou Chengfang ◽  
Zhao Yongfang
Keyword(s):  
Electron Density ◽  
Theoretical Investigation ◽  
Natural Bond Orbital ◽  
Theoretical Level ◽  
Orbital Population ◽  
Density Analysis ◽  
Electron Density Analysis ◽  
Cluster Series

The structures and stabilities of CuXe n Z (n = 1–3, Z = –1, 0, +1) cluster series at the CCSD(T) theoretical level have been investigated. Herein, it is shown that the cations are more stable and have more compact geometries than the anions and neutrals. The role of the interaction is explained using the natural bond orbital, population, and electron density analysis.

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