Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Löwdin, and natural population analysis tell us?

2004 ◽  
Vol 121 (6) ◽  
pp. 2563 ◽  
Author(s):  
Aurora E. Clark ◽  
Jason L. Sonnenberg ◽  
P. Jeffrey Hay ◽  
Richard L. Martin
Keyword(s):  
Wave Function ◽  
Natural Population ◽  
Function Analysis ◽  
Population Analysis ◽  
Atoms In Molecules ◽  
Natural Population Analysis ◽  
Wave Function Analysis

scholarly journals Energy and Wave function Analysis on Harmonic Oscillator Under Simultaneous Non-Hermitian Transformations of Co-ordinate and Momentum: Iso-spectral case

Open Physics ◽  
2016 ◽  
Vol 14 (1) ◽  
pp. 492-497
Author(s):  
Biswanath Rath ◽  
P. Mallick
Keyword(s):  
Wave Function ◽  
Perturbation Theory ◽  
Harmonic Oscillator ◽  
Function Analysis ◽  
Energy Eigenvalue ◽  
Algebraic Approach ◽  
Wave Function Analysis ◽  
Wavefunction Analysis

AbstractWe present a complete energy and wavefunction analysis of a Harmonic oscillator with simultaneous non-hermitian transformations of co-ordinate $(x \rightarrow \frac{(x + i\lambda p)}{\sqrt{(1+\beta \lambda)}})$ and momentum $(p \rightarrow \frac {(p+i\beta x)}{\sqrt{(1+\beta \lambda)}})$ using perturbation theory under iso-spectral conditions. We observe that two different frequencies of oscillation (w1, w2)correspond to the same energy eigenvalue, - which can also be verified using a Lie algebraic approach.

scholarly journals Quantitative wave function analysis for excited states of transition metal complexes

2018 ◽  
Vol 361 ◽  
pp. 74-97 ◽  
Author(s):  
Sebastian Mai ◽  
Felix Plasser ◽  
Johann Dorn ◽  
Maria Fumanal ◽  
Chantal Daniel ◽  
...  
Keyword(s):  
Wave Function ◽  
Transition Metal ◽  
Metal Complexes ◽  
Excited States ◽  
Transition Metal Complexes ◽  
Function Analysis ◽  
Wave Function Analysis

Density functional theory study of the geometrical and electronic structures of GenV(0,±1)(n=1–9) clusters

2017 ◽  
Vol 31 (05) ◽  
pp. 1750022 ◽  
Author(s):  
Shun-Ping Shi ◽  
Yi-Liang Liu ◽  
Bang-Lin Deng ◽  
Chuan-Yu Zhang ◽  
Gang Jiang
Keyword(s):  
Density Functional Theory ◽  
Natural Population ◽  
Density Functional ◽  
Population Analysis ◽  
Basis Sets ◽  
Functional Theory ◽  
Natural Population Analysis ◽  
B3lyp Level ◽  
Calculation Results ◽  
Homo Lumo

Geometrical and electronic properties of Ge[Formula: see text]V[Formula: see text] clusters containing 1–9 Ge atoms and one V atom are calculated by using density functional theory (DFT) at the B3LYP level and the LanL2DZ basis sets. The growth pattern behavior, natural population analysis, relative stability, electronic property and magnetism of these clusters are discussed in detail. The calculation results of the geometrical show that the relative stable structures of Ge[Formula: see text]V[Formula: see text] clusters adopt 3D structures from [Formula: see text] to [Formula: see text]. The results of natural population analysis show that electrons transfer from the Ge atoms to the V atoms when [Formula: see text] while the electrons transfer from the V atoms to the Ge atoms when [Formula: see text]. The Ge[Formula: see text]V[Formula: see text] clusters possess higher stability and the GeV[Formula: see text], Ge3V[Formula: see text], Ge5V[Formula: see text], Ge7V[Formula: see text], and Ge9V[Formula: see text] have larger HOMO–LUMO gaps. Furthermore, the VIPs of Ge[Formula: see text]V clusters show a reverse trend in contrast to the AIPs.

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