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1.
2.
Seema Prasad 《Molecular Crystals and Liquid Crystals》2018,665(1):52-63
Molecular structure and vibrational spectroscopic studies of higher homologous series nematogenic p-n-alkylbenzoic acids (nBAC) that have 6 (6BAC) and 7 (7BAC) carbon atoms in the alkyl chain have been investigated using the Density Functional Becke3-Lee-Yang-Parr (B3LYP) level with the basis set 6-31++G (d.p) and Hartree Fock (HF) with the same basis set. The observed vibrational spectra has been resolved and assigned in detail for comparision with both the molecules. These results indicate that DFT and HF values are slightly different at both the levels. A comparision of chemical reactivity such as HOMO (EH), LUMO (EL) energies, energy gap (Eg), ionization energy (I), electron affinity (A), electro negativity (χ), chemical hardness (η), electronic chemical potential (μ), electrophilicity index (ω), and softness (S) has been made. It has been observed that the decrement has occurred in the energy band gap value of isolated molecule with increment in alkyl chain length. This provides valuable information regarding enhancing the stability of liquid crystal materials by maintaining the conductivity. 相似文献
3.
New thermoelectric materials, n-type Bi6Cu2Se4O6 oxyselenides, composed of well-known BiCuSeO and Bi2O2Se oxyselenides, are synthesized with a simple solid-state reaction. Electrical transport properties, microstructures, and elastic properties are investigated with an emphasis on thermal transport properties. Similar to Bi2O2Se, it is found that the halogen-doped Bi6Cu2Se4O6 possesses n-type conducting transports, which can be improved via Br/Cl doping. Compared with BiCuSeO and Bi2O2Se, an extremely low thermal conductivity can be observed in Bi6Cu2Se4O6. To reveal the origin of low thermal conductivity, elastic properties, sound velocity, Grüneisen parameter, and Debye temperature are evaluated. Importantly, the calculated phonon mean free path of Bi6Cu2Se4O6 is comparable to the interlayer distance for BiO─CuSe and BiO─Se layers, which is ascribed to the strong interlayer phonon scattering. Contributing from the outstanding low thermal conductivity and improved electrical transport properties, the maximum ZT ≈0.15 at 823 K and ≈0.11 at 873K are realized in n-type Bi6Cu2Se3.2Br0.8O6 and Bi6Cu2Se3.6Cl0.4O6, respectively, indicating the promising thermoelectric performance in n-type Bi6Cu2Se4O6 oxyselenides. 相似文献
4.
Gas-phase 21Ne nuclear magnetic resonance spectra were measured at the natural abundance of 21Ne isotope for samples consisting of pressurized neon up to 60 bar at room temperature and applying the magnetic field of the strength B0 = 11.7574 T. It showed that the nuclear magnetic resonance frequency is linearly dependent on the density of gaseous neon. The resonance frequency was extrapolated to the zero-density point, and it permitted the determination of the 21Ne nuclear magnetic moment, μ(21Ne) = 0.6617774(10) μN. The present value of μ(21Ne) is not influenced by the bulk magnetic susceptibility of neon and interactions between neon atoms; therefore, it is more precise and reliable than the previous result obtained for μ(21Ne). 相似文献
5.
Two novel 2′-hydroxychalcone derivatives (i.e., M1 and M2) are explored in this work. We mainly focus on investigating the effects of photoexcitation on hydrogen bonds and on the excited-state intramolecular proton transfer (ESIPT) process. On the basis of calculations of electrostatic potential surface and intramolecular interactions, we verify the formation of hydrogen bond O1 H2···O3 in both S0 and S1 states. Exploring the ultraviolet–visible spectra in the liquid phase, our simulated results reappear in the experimental phenomenon. Analyzing molecular geometry and infrared stretching vibrational spectra, we confirm O1 H2···O3 is strengthened for both M1 and M2 in the S1 state. We further confirm that charge redistribution facilitates ESIPT tendency. Constructing potential energy curves, we find the ultrafast ESIPT behavior for M1, which is because of the deficiency of side hydroxyl moiety comparing with M2. This work makes a reasonable affiliation of the ESIPT mechanism for M1 and M2. We wish this paper could facilitate understanding these two novel systems and promote their applications. 相似文献
6.
We study spectral properties of discrete Schrödinger operators with potentials obtained via dimerization of a class of aperiodic sequences. It is shown that both the nature of the autocorrelation measure of a regular sequence and the presence of generic (full probability) singular continuous spectrum in the hull of primitive and palindromic (four block substitution) potentials are robust under dimerization. Generic results also hold for circle potentials. We illustrate these results with numerical studies of the quantum mean square displacement as a function of time. The numerical techniques provide a very fast algorithm for the time evolution of wave packets. 相似文献
7.
利用Riccati变换求解同谐谐振子的定态薛定谔方程,求得了能谱及态函数
关键词:
同调谐振子
本征值谱
Riccati变换法 相似文献
8.
Franz H. Asthalter T. Dommach M. Ehnes A. Messel K. Sergueev I. 《Hyperfine Interactions》2002,141(1-4):131-134
The present status of the new nuclear resonance beamline PETRA 1 at HASYLAB, DESY, Hamburg is described. Besides an overview
of the experimental setup some examples of recent experiments are given. Those cover the main applications, i.e., inelastic
scattering from iron alloys and quasielastic scattering from glass-forming liquids.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献
9.
F. Iachello S. Oss 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,19(3):307-314
We present a brief review of algebraic techniques developed and applied in molecular spectroscopy in the last five years.
We also outline perspectives for new applications of the Lie algebraic method in the first decade of the new century.
Received 21 November 2001 相似文献
10.
Sm3+掺杂稀土硼酸盐玻璃的光谱参数计算和荧光光谱分析 总被引:2,自引:1,他引:1
制备了具有高效可见荧光发射的Sm3 掺杂稀土硼酸盐(LBLB)玻璃,对玻璃的吸收和荧光光谱展开了测试与分析.根据Judd-Ofelt理论对吸收光谱进行了拟合,求得Sm3 离子的晶场调节参数Ωt=(2,4,6)分别为6.81×10-20,4.43×10-20和2.58×10-20 cm2,并进一步计算出各能级跃迁的谱线强度、自发辐射跃迁概率、辐射寿命和荧光分支比等光谱参数.紫外光激发下,Sm3 掺杂LBLB玻璃发出明亮的橙红色光.激发光谱表明,氩离子激光器是Sm3 掺杂LBLB玻璃有效的激发光源. 相似文献