polarizability tensor
Recently Published Documents


TOTAL DOCUMENTS

128
(FIVE YEARS 21)

H-INDEX

18
(FIVE YEARS 1)

2022 ◽  
Vol 105 (4) ◽  
Author(s):  
Huiying Liu ◽  
Jianzhou Zhao ◽  
Yue-Xin Huang ◽  
Xiaolong Feng ◽  
Cong Xiao ◽  
...  

Author(s):  
Nina Sadlej-Sosnowska ◽  
Agnieszka Ocios-Bębenek ◽  
Jan Cz. Dobrowolski ◽  
Dariusz Boczar

AbstractCumulenes and polyynes have the potential to be applied as linear, sp-hybridized, one-dimensional all-carbon nanowires in molecular electronics and optoelectronics. The delocalization and conductivity descriptors of the two π-conjugated systems, heterodisubstituted with the NO2, CN, NH2, and OH groups, were studied using the B3LYP, B3LYP/D3, CAM-B3LYP, and ωB97XD DFT functionals, combined with the aug-cc-pVTZ basis set. Three independent types of molecular descriptors, based on geometry (the HOMA index), electrical properties (trace of the polarizability tensor), and energetic (the HOMO-LUMO energy gap) were shown to be mutually correlated and provided concordant indication that communication through the cumulene chain was considerably better than through the polyyne one. The communication can be tuned by using substituents of significantly different π-electron donor-acceptor properties as well as by the external electric field directed along the carbon chain.


Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4195
Author(s):  
Francesco Ferdinando Summa ◽  
Guglielmo Monaco ◽  
Riccardo Zanasi ◽  
Stefano Pelloni ◽  
Paolo Lazzeretti

The electric dipole–magnetic dipole polarizability tensor κ′, introduced to interpret the optical activity of chiral molecules, has been expressed in terms of a series of density functions kαβ′, which can be integrated all over the three-dimensional space to evaluate components καβ′ and trace καα′. A computational approach to kαβ′, based on frequency-dependent electronic current densities induced by monochromatic light shining on a probe molecule, has been developed. The dependence of kαβ′ on the origin of the coordinate system has been investigated in connection with the corresponding change of καβ′. It is shown that only the trace kαα′ of the density function defined via dynamic current density evaluated using the continuous translation of the origin of the coordinate system is invariant of the origin. Accordingly, this function is recommended as a tool that is quite useful for determining the molecular domains that determine optical activity to a major extent. A series of computations on the hydrogen peroxide molecule, for a number of different HO–OH dihedral angles, is shown to provide a pictorial documentation of the proposed method.


Author(s):  
Shen Lai ◽  
Huiying Liu ◽  
Zhaowei Zhang ◽  
Jianzhou Zhao ◽  
Xiaolong Feng ◽  
...  

2021 ◽  
Author(s):  
Kaihua Zhang ◽  
Ty Balduf ◽  
Marco Caricato

<div> <div> <p> </p><div> <div> <div> <p>This work presents the first simulations of the full optical rotation (OR) tensor at coupled cluster with single and double excitations (CCSD) level in the modified velocity gauge (MVG) formalism. The CCSD-MVG OR tensor is origin independent, and each tensor element can in principle be related directly to experimental measurements on oriented systems. We compare the CCSD results with those from two density functionals, B3LYP and CAM-B3LYP, on a test set of 22 chiral molecules. The results show that the functionals consistently overestimate the CCSD results for the individual tensor components and for the trace (which is related to the isotropic OR), by 10-20% with CAM-B3LYP and 20-30% with B3LYP. The data show that the contribution of the electric dipole-magnetic dipole polarizability tensor to the OR tensor is on average twice as large as that of the electric dipole-electric quadrupole polarizability tensor. The difficult case of (1S,4S)-(–)-norbornenone also reveals that the evaluation of the former polarizability tensor is more sensitive than the latter. We attribute the better agreement of CAM-B3LYP with CCSD to the ability of this functional to better reproduce electron delocalization compared with B3LYP, consistently with previous reports on isotropic OR. The CCSD-MVG approach allows the computation of reference data of the full OR tensor, which may be used to test more computationally efficient approximate methods that can be employed to study realistic models of optically active materials. </p> </div> </div> </div> </div> </div>


2021 ◽  
Author(s):  
Shugui Hua ◽  
Zeyu Liu ◽  
Tian Lu

<p>The photophysical property and optical nonlinearity of an electronic push-pull mesoionic compond, 2-(4-trifluoromethophenyl)-3-methyl-4-(4-methoxyphenyl)-1,3-thiazole-5-thiolate were theoretically investigated with a reliable computing strategy. The essence of the optical properties were then explored through a variety of wave function analysis methods, such as the natural transition orbital analysis, hole-electron analysis, (hyper)polarizability density analysis, decomposition of the (hyper)polarizability contribution by numerical integration, and (hyper)polarizability tensor analysis, at the level of electronic structures. The influence of the electric field and solvation on the electron absorption spectra and (hyper)polarizabilities of the molecule are highlighted and clarified. This work will help people to understand the influence of external field wavelength and solvent on the optical properties of mesoionic-based molecules, and provide a theoretical reference for the rational design of chromophores with adjustable properties in the future.<br></p><br>


2021 ◽  
Author(s):  
Shugui Hua ◽  
Zeyu Liu ◽  
Tian Lu

<p>The photophysical property and optical nonlinearity of an electronic push-pull mesoionic compond, 2-(4-trifluoromethophenyl)-3-methyl-4-(4-methoxyphenyl)-1,3-thiazole-5-thiolate were theoretically investigated with a reliable computing strategy. The essence of the optical properties were then explored through a variety of wave function analysis methods, such as the natural transition orbital analysis, hole-electron analysis, (hyper)polarizability density analysis, decomposition of the (hyper)polarizability contribution by numerical integration, and (hyper)polarizability tensor analysis, at the level of electronic structures. The influence of the electric field and solvation on the electron absorption spectra and (hyper)polarizabilities of the molecule are highlighted and clarified. This work will help people to understand the influence of external field wavelength and solvent on the optical properties of mesoionic-based molecules, and provide a theoretical reference for the rational design of chromophores with adjustable properties in the future.<br></p><br>


2021 ◽  
pp. 1-1
Author(s):  
Toykan Ozdeger ◽  
John L Davidson ◽  
Wouter Van Verre ◽  
Liam A Marsh ◽  
William R B Lionheart ◽  
...  

2021 ◽  
Vol 129 (11) ◽  
pp. 1435
Author(s):  
А.В. Коротун ◽  
Н.И. Павлище

Expressions for the diagonal components of the polarizability tensor, absorption cross sections, and dimensional dependences of the surface plasmon resonance frequencies of metal nanodisks are obtained in the work in the classical approximation. Calculations of the frequency and size dependences of these characteristics for disks of different metals and with different aspect ratios are presented. The influence of the aspect ratio on the evolution of the frequency dependences of the components of the polarizability tensor and absorption cross sections is analyzed. The most significant factors influencing the splitting of the surface plasmon resonance in metal nanodisks with a small asect ratio have been determined.


Sign in / Sign up

Export Citation Format

Share Document