Photosensitivity,substituent and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester liquid crystals: a comparative theoretical approach

The substituent- and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester nematic liquid crystals, viz., 4-octylphenyl-6-octyloxy-2-naphthoate (NAPHE1) and 6-octyloxy-2-naphthylyl-4-octyloxybenzoate (NAPHE2), have been investigated using the DFT, CNDO/S and INDO/S methods. A correlation has been made between molecular charge distribution and phase stability based on Mulliken, Loewdin, AM1, PM3, MNDO, CNDO/S and INDO/S methods. The observed π→π* and n→π* electronic transitions have been reported. The substituent- and solvent-induced shifts in absorption bands, transition energies and energy gaps have been discussed. The photosensitivity of the molecules has been analysed based on these shifts. It has been observed that the substituent has a dominant role on both absorption maxima and energy band gap, whereas the solvent has a dominant role only on absorption maxima, and no effect has been observed on the energy gap. These shifts may provide beneficial consequences in determining the end use of compounds.     

Factorization method and new potentials from the inverted oscillator

In this article we will apply the first- and second-order supersymmetric quantum mechanics to obtain new exactly-solvable real potentials departing from the inverted oscillator potential. This system has some special properties; in particular, only very specific second-order transformations produce non-singular real potentials. It will be shown that these transformations turn out to be the so-called complex ones. Moreover, we will study the factorization method applied to the inverted oscillator and the algebraic structure of the new Hamiltonians.     

The extended Hulburt–Hirschfelder‐long‐range oscillator model for direct‐potential‐fit analysis

In the present work, an extended Hulburt–Hirschfelder oscillator model is proposed as a means of simplifying potential energy functions for direct‐potential‐fit analyses. The new potential energy function is joined smoothly to the long‐range inverse‐power dispersion energy expression. The new model is employed in direct‐potential‐fits using spectroscopic line positions that involve the ground electronic states of the principal isotopologues of hydrogen iodide and carbon monoxide, and the ground and first singlet‐sigma excited states of hydrogen fluoride and hydrogen chloride. The present methodology is found to lead to compact, flexible, and robust representations for the potential energy that compare favorably with the results of past work where more complicated models were employed.     

Performance of ring oscillators composed of gate-all-around FETs with varying numbers of nanowire channels using TCAD simulation

In this paper, we investigate the performance of ring oscillators composed of gate-all-around (GAA) silicon nanowire (NW) field-effect transistors (FETs) with four different numbers of NW channels, for sub-10-nm logic applications. Our simulations reveal that ring oscillators with double, triple, and quadruple NW channels exhibit improvements of up to 50%, 85%, and 97%, respectively, in the oscillation frequencies (f_osc), compared to a ring oscillator with a single NW channel, due to the large drive current, in spite of the increased intrinsic capacitance of a given device. Moreover, our work shows that the f_osc improvement ratio of the ring oscillators becomes saturated with triple NW channels with additional load capacitances of 0.1 fF and 0.01 fF, which are similar to, or less than the intrinsic device capacitance (∼0.1 fF). Thus, our study provides an insight for determining the capacitive load and optimal number of NW channels, for device development and circuit design of GAA NW FETs.     

Interbasis expansions for isotropic harmonic oscillator

The exact solutions of the isotropic harmonic oscillator are reviewed in Cartesian, cylindrical polar and spherical coordinates. The problem of interbasis expansions of the eigenfunctions is solved completely. The explicit expansion coefficients of the basis for given coordinates in terms of other two coordinates are presented for lower excited states. Such a property is occurred only for those degenerated states for given principal quantum number n.     

变形谐振子势的能谱方程

讨论了3种变形谐振子势:左右两边不同参数的谐振子势、左边方形势加右边谐振子势和谐振子势中间加δ势中的能量本征态函数.这些函数都可以由厄米函数表示.由波函数及其一次导数在原点的衔接条件,得到了能谱方程.     

Interaction of modulated pulses in nonlinear oscillator chains

We formally derive and rigorously justify the modulation equations of lowest order for the interaction of two modulated pulses on a one-dimensional nonlinear oscillator chain. We show that solutions with the initial form of the assumed ansatz preserve this form over time intervals with positive macroscopic length, and we show a bound on the possible shift of the envelope caused by the interaction. Thus, we rigorously justify and quantify the statement that under the given conditions there is almost no interaction of the modulated pulses.     

UV spectral characterization of a smectic-C liquid crystal: Theoretical support to the experiment

In the present article, UV spectral characterization of a smectic-C liquid crystal 4,4′-bis(n-alkoxy)azoxybenzene (n = 14) (C₄₀H₆₆N₂O₃) has been carried out. Structure of the molecule has been optimized using the Density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. The absorption spectra have been estimated in the UV region by employing the DFT method, semiempirical CNDO/S and INDO/S parameterizations. The oscillator strength (f) and vertical transition energy (E_V) have been reported corresponding to absorption wavelength (λ_max). These values have been compared with the experimental value reported in the literature to offer theoretical support to the experimental value. Further, some electrochemical properties have been reported for the molecule.     

Absolute configuration assignment made easier by the VCD of coupled oscillating carbonyls: the case of (−)-propanedioic acids, 2-(2,3)-dihydro-3-oxo-1H-isoindol-1-yl)-1,3-dimethyl ester

Depending on their relative orientation, coupled oscillating carbonyl groups provide a VCD spectrum with a characteristic CO bond stretching region showing a strong bisignate VCD feature, which can be readily predicted adopting long available semiempirical methods. The extended coupled oscillator (ECO) formalism has been used to assign the absolute configuration of a recently synthesized chiral 3-substituted isoindolinone. The prediction of (S) configuration for the (−) enantiomer has been confirmed by quantum mechanical calculations.