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101.
Calculations on polarization properties of alkali metal atoms using Dirac–Fock plus core polarization method
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A semi-empirical atomic structure model method is developed in the framework of a relativistic case. This method starts from Dirac-Fock calculations using B-spline basis set. The core-valence electron correction is then treated in a semiempirical core polarization potential. As an application, the polarization properties of alkali metal atoms, including the static polarizabilities and long-range two-body dispersion coefficients, have been calculated. Our results are in good agreement with the results obtained from ab initio relativistic many-body perturbation method and the available experimental measurements. 相似文献
102.
103.
Pradeep Kumar 《Phase Transitions》2015,88(6):605-620
A comparative study of two different particle sizes of ferroelectric barium titanate (BaTiO3) nanoparticles as a dopant on the molecular structure, spontaneous polarization and dielectric behavior of a pure ferroelectric liquid crystal 6F6T have been studied. It has been found that there is a remarkable decrease in isotropic temperature of both doped samples as compared to the pure 6F6T sample. The spontaneous polarization also decreases for both the doped samples and the reduction is more pronounced in case of the dopant with large particle size. The dielectric spectroscopy confirms the presence of soft mode as well as Goldstone mode and also shows the decrease in the value of dielectric permittivity ?' as a function of frequency for both doped samples. The improvised properties of liquid crystal host doped with BaTiO3 nanoparticles mainly depend upon the synthesis method of nanoparticles and also upon the particle size of dopant. 相似文献
104.
105.
Alexandre Zagdoun Dr. Aaron J. Rossini Dr. Matthew P. Conley Wolfram R. Grüning Martin Schwarzwälder Dr. Moreno Lelli Dr. W. Trent Franks Prof. Dr. Hartmut Oschkinat Prof. Dr. Christophe Copéret Prof. Dr. Lyndon Emsley Dr. Anne Lesage 《Angewandte Chemie (International ed. in English)》2013,52(4):1222-1225
106.
Yanlong He Jianniao TianJuanni Zhang Sheng ChenYixuan Jiang Yanchun ZhaoShulin Zhao 《Analytica chimica acta》2013
In this work, an ultrasensitive fluorescent polarization immunoassay (FPIA) method based on the quantum dot/aptamer/antibody/gold nanoparticles ensemble has been developed for the detection of adenosine triphosphate (ATP). DNA hybridization is formed when ATP is present in the PBS solution containing the DNA-conjugated quantum dots (QDs) and antibody-AuNPs. The substantial sensitivity improvement of the antibody-AuNPs-enhanced method is mainly attributed to the slower rotation of fluorescent unit when QDs-labeled oligonucleotides hybridize with antibody modified the gold nanoparticle. As a result, the fluorescent polarization (FP) values of the system increase significantly. Under the optimal conditions, a linear response with ATP concentration is ranged from 8 × 10−12 M to 2.40 × 10−4 M. The detection limit reached as low as 1.8 pM. The developed work provides a sensitive and selective immunoassay protocol for ATP detection, which could be applied in more bioanalytical systems. 相似文献
107.
Der‐Lii M. Tzou Lin‐Kai Ni Mei‐Man Chen Min‐Chuan Chiou Li‐Chou Chen Shan‐Te Hsu Kuo‐Lung Ku Chien‐Chung Cheng 《中国化学会会志》2013,60(9):1107-1112
Solid‐state Nuclear Magnetic Resonance (ss‐NMR) 13C single‐pulse excitation spectroscopy in combination with the magic‐angle spinning (MAS) technique was applied to a series of Phalaenopsis tissues, including the leaf, sheath, stem, and root, at different growth and spiking periods. Compared with{1H}/13C cross‐polarization MAS spectra, the 13C single‐pulse excitation MAS spectra displayed very distinct spectral patterns, recognizable as fingerprints of the tissues studied. 1Here, we demonstrate that solid‐state 13C single‐pulse excitation NMR spectroscopy provides a direct and robust analytical tool for studying the various tissues of Phalaenopsis in different growth and spiking induction periods. 相似文献
108.
J. Grant Hill 《International journal of quantum chemistry》2013,113(1):21-34
The choice of basis set in quantum chemical calculations can have a huge impact on the quality of the results, especially for correlated ab initio methods. This article provides an overview of the development of Gaussian basis sets for molecular calculations, with a focus on four popular families of modern atom‐centered, energy‐optimized bases: atomic natural orbital, correlation consistent, polarization consistent, and def2. The terminology used for describing basis sets is briefly covered, along with an overview of the auxiliary basis sets used in a number of integral approximation techniques and an outlook on possible future directions of basis set design. © 2012 Wiley Periodicals, Inc. 相似文献
109.
Alexander V. Mitin 《Journal of computational chemistry》2013,34(23):2014-2019
The 2df polarization functions for the modified m6‐31G basis sets of the third‐row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6‐31G, m6‐31G(d,p), and m6‐31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller‐Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6‐31G basis sets as well as with the other similar 641 and 6‐311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6‐31G, m6‐31G(d,p), and m6‐31G(2df,p) basis sets are better in comparison with the performances of the known 6‐31G, 6‐31G(d,p) and 6‐31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc. 相似文献
110.
Xiaogang Yang Bin Li Haizeng Wang Baorong Hou 《Journal of Dispersion Science and Technology》2013,34(5):672-676
The inhibition effect of cetyl trimethyl ammonium bromide (CTAB) on the corrosion of mild steel in 1.0 mol L?1 hydrochloric acid (HCl) has been studied at different temperatures (25–60°C) by weight loss and potentiodynamic polarization methods. The results reveal that CTAB behaves as an effective inhibitor in 1.0 mol L?1 HCl, and the inhibition efficiency increases with the inhibitor concentration. Polarization curves show that CTAB is a mixed-type inhibitor in hydrochloric acid. The results obtained from weight loss and polarizations are in good agreement. The effect of immersion time on corrosion inhibition has also been examined and is discussed. The adsorption of inhibitor on mild steel surface obeys the Langmuir adsorption isotherm equation. Thermodynamic parameters have been obtained by adsorption theory. The inhibition effect is satisfactorily explained by the parameters. 相似文献