Probing the relationship between spin contamination and first hyperpolarizability: Open-shell Möbius anion

2014 ◽  
Vol 114 (11) ◽  
pp. 720-724 ◽  
Author(s):  
Ying Gao ◽  
Hong-Liang Xu ◽  
Rong-Lin Zhong ◽  
Shi-Ling Sun ◽  
Zhong-Min Su
Keyword(s):  
Open Shell ◽  
First Hyperpolarizability ◽  
Spin Contamination ◽  
The Relationship

scholarly journals Linear Response Functions of Densities and Spin Densities for Systematic Modeling of the QM/MM Approach for Mono- and Poly-Nuclear Transition Metal Systems

Molecules ◽  
2019 ◽  
Vol 24 (4) ◽  
pp. 821
Author(s):  
Colin Kitakawa ◽  
Tomohiro Maruyama ◽  
Jinta Oonari ◽  
Yuki Mitsuta ◽  
Takashi Kawakami ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Transition Metal ◽  
Spin Density ◽  
Linear Response ◽  
Transition Metal Ions ◽  
Open Shell ◽  
Reaction Centers ◽  
Oxygen Evolving ◽  
The Relationship ◽  
Spin Densities

We applied our analysis, based on a linear response function of density and spin density, to two typical transition metal complex systems-the reaction centers of P450, and oxygen evolving center in Photosystem II, both of which contain open-shell transition metal ions. We discuss the relationship between LRF of electron density and spin density and the types of units and interactions of the systems. The computational results are discussed in relation to quantum mechanics (QM) cluster and quantum mechanics/molecular mechanics (QM/MM) modeling that are employed to compute the reaction centers of enzymes.

Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye

2021 ◽  
Author(s):  
Ysmailyn Siqueira ◽  
Marcelo Leite Lyra ◽  
Tárcius N. Ramos ◽  
Benoit Champagne ◽  
Vinícius Manzoni
Keyword(s):  
First Hyperpolarizability ◽  
Polarization Effects ◽  
The Relationship

Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

2017 ◽  
Vol 146 (22) ◽  
pp. 224505 ◽  
Author(s):  
Idney Brandão ◽  
Leandro R. Franco ◽  
Tertius L. Fonseca ◽  
Marcos A. Castro ◽  
Herbert C. Georg
Keyword(s):  
Bond Length ◽  
First Hyperpolarizability ◽  
Bond Length Alternation ◽  
Merocyanine Dyes ◽  
The Relationship

scholarly journals Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Molecules ◽  
2019 ◽  
Vol 24 (3) ◽  
pp. 505 ◽  
Author(s):  
Kohei Tada ◽  
Tomohiro Maruyama ◽  
Hiroaki Koga ◽  
Mitsutaka Okumura ◽  
Shingo Tanaka
Keyword(s):  
Plane Wave ◽  
Shell Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Open Shell ◽  
Spin Projection ◽  
Functional Theory ◽  
Spin Contamination ◽  
Spin Polarized ◽  
Mgo Surface

The aggregation of Au atoms onto a Au dimer (Au2) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations included spin contamination errors of 0.0–0.1 eV, and the errors were removed using the AP method. The potential energy curves for the aggregation reaction estimated by the restricted and unrestricted calculations were different owing to the estimation of the open-shell structure by the unrestricted calculations. These results show the importance of the open-shell structure and correction of the spin contamination error for the calculation of small-cluster-aggregations and molecule dimerization on surfaces.

Comparison of nonlinear optical chromophores containing different conjugated electron-bridges: the relationship between molecular structure-properties and macroscopic electro-optic activities of materials

RSC Advances ◽  
2014 ◽  
Vol 4 (91) ◽  
pp. 49737-49744 ◽  
Author(s):  
Jieyun Wu ◽  
Hongyan Xiao ◽  
Ling Qiu ◽  
Zhen Zhen ◽  
Xinhou Liu ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nonlinear Optical ◽  
Molecular Shape ◽  
Simultaneous Optimization ◽  
First Hyperpolarizability ◽  
Electro Optic ◽  
Nonlinear Optical Chromophores ◽  
Optical Chromophores ◽  
The Relationship ◽  
Structure Properties

In electro-optic (EO) materials, realization of large EO coefficients for organic EO materials requires the simultaneous optimization of chromophore first hyperpolarizability, acentric order, molecular shape etc.

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