Vibronic absorption spectra and excited states of acridine red dye in aqueous solution: TD-DFT/DFT study

The vibronic absorption spectra of acridine red (AR) xanthene dye in an aqueous solution using 40 hybrid functionals, the 6-31++G(d,p) basis set, and the IEFPCM solvent model were calculated. It turned out that the O3LYP functional provided the best agreement with the experiment in the positions of the main maximum and the short-wavelength subband (shoulder). The calculations showed that this shoulder is vibronic. At the same time, the shoulder intensity in the calculated spectrum turned out to be lower than in the experimental one. Apparently, insignificant dimerization, which occurs even at low concentrations of the dye in solution, contributes to the shoulder of the experimental absorption spectrum. Various parameters of the AR cation in the ground and excited states (IR spectra, atomic charges, dipole moments, and transition moment) were calculated. Maps of the distribution of electron density and electrostatic potential have been built. The influence of the strong hydrogen bonds of the dye with three water molecules on the absorption spectrum was analyzed. It has been shown that these bonds are strengthened upon AR excitation. The strengthening of two hydrogen bonds with water upon excitation leads to a lowering of the potential energy surface of the excited state, which causes a decrease in the excitation energy (i.e., an increase in the wavelength of the absorbed photon) as compared to a purely implicit specification of the water environment. Therefore, explicit assignment of waters strongly bound to the dye leads to spectrum redshift.

Prediction and analysis of 220kV substation based on geometric acoustic simulation

With the continuous improvement of people's living standards, the city has gradually formed a residential community with high residential density. In order to meet the power demand of the community, each new community basically needs to establish a supporting indoor substation according to the power load of the residents. Considering the residents' electricity habits, the electricity room of the supporting substation in the residential area works 24 hours a day, resulting in frequent noise nuisance incidents. Therefore, the detailed analysis of the indoor noise distribution and the radiated noise from the envelope surface of the substation has a positive significance for the reasonable control of substation noise. In this paper, the method of combining indoor and outdoor simulation is used to predict the 220 kV indoor substation noise. The indoor noise is simulated by Odeon software, and the outdoor noise is simulated by Cadna / a software, the two kinds of software are also based on the virtual sound source and sound ray tracking method of geometric acoustics. Firstly, the noise spectrum of each wall is calculated by Odeon software, and then the noise spectrum is interpolated and attenuated according to the sound insulation spectrum of the composite wall. The calculated spectrum is used as the plane source intensity for noise prediction in Cadna / a software, and finally the noise value of sensitive points at the boundary of substation can be predicted.

DFT and Raman study of all-trans astaxanthin optical isomers

Astaxanthin (AST) is a xanthophyll carotenoid widely distributed in aquatic animals, which has many physiological functions such as antioxidant, anti-inflammatory, anti-hypertensive and anti-diabetic activities. Astaxanthin has three optical isomers, including a pair of enantiomers (3S,3 ‘S and 3R,3 ‘R) and a meso form (3R,3 ‘S). Different optical isomers have differences in a variety of physiological functions. Traditionally, High Performance Liquid Chromatography (HPLC) can be used to distinguish these isomers. In this work, it’s found that Raman spectroscopy can be employed to distinguish the three optical isomers. Because the intensities of two Raman bands at 1190 cm-1 and 1215 cm-1 of three isomers are different. DFT calculations are performed and used to analyze the spectral differences. The calculation results show that the structures of these chiral isomers are not strictly mirror-symmetrical to each other, which leads to the difference in their Raman spectra.HighlightsRaman spectroscopy can be utilized to distinguish three optical isomers of all-trans astaxanthin.The DFT-calculated spectrum is used to explain why the Raman bands of optical isomers at 1190 and 1215 cm-1 are different.The structural parameters of the three optical isomers have been identified.

Спектр поглощения гибридной молекулы С-=SUB=-73-=/SUB=-Н-=SUB=-90-=/SUB=-, содержащей дефект Стоуна-Уэльса

The spectral characteristics of hybtid cluster C73H90 were calculated using the time-dependent Density Functional Theory method. The calculated spectrum demonstrates two maxima: at 5.7 and 3.8 eV, which are close to those in interstellar medium and laboretory experiments/

Application of Raman Spectroscopy for Determination of Syngas Composition

Raman spectroscopy is a unique tool for fast analysis of multicomponent gas media. In this work, we studied the features of application of this method for monitoring the syngas (mixture of CO + H2 + CH4 + CO2 + N2) composition. To determine concentrations, we used contour fit method, where the Raman spectrum of mixture is compared with a synthetically calculated spectrum. The effects of pressure changes and various exposure times on the accuracy of measurements are investigated. It was found that effect of pressure and environment on band contours results in measurement errors several times higher than the errors caused by deviations of the signal intensities.

The Usefulness of Spectroscopic Simulations

This article presents a method for extracting the optical constants of homogeneous isotropic materials using the infrared spectra of that material. The method is based on using the harmonic oscillator model of molecular polarizability to obtain optical constants, then calculating the spectrum, comparing the calculated spectrum to an experimental spectrum of the material, and adjusting the model parameters until a close fit between the spectra is obtained. Corrections that need to be made to the experimental spectra in order to remove instrumental distortions are also briefly described. The remainder of the article centers on describing how the optical constants can be used to simulate spectra of that material in different experimental arrangements and the benefits that spectral simulations afford to experimentalists.

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Molecular spectra calculated with quantum-chemical methods are subject to a number of uncertainties (e.g., errors introduced by the computational methodology) that hamper the direct comparison of experiment and computation. Judging these uncertainties is crucial for drawing reliable conclusions from the interplay of experimental and theoretical spectroscopy, but largely relies on subjective judgment. Here, we explore the application of methods from uncertainty quantification to theoretical spectroscopy, with the ultimate goal of providing systematic error bars for calculated spectra. As a first target, we consider distortions of the underlying molecular structure as one important source of uncertainty. We show that by performing a principal component analysis, the most influential collective distortions can be identified, which allows for the construction of surrogate models that are amenable to a statistical analysis of the propagation of uncertainties in the molecular structure to uncertainties in the calculated spectrum. This is applied to the calculation of X-ray emission spectra of iron carbonyl complexes, of the electronic excitation spectrum of a coumarin dye, and of the infrared spectrum of alanine. We show that with our approach it becomes possible to obtain error bars for calculated spectra that account for uncertainties in the molecular structure. This is an important first step towards systematically quantifying other relevant sources of uncertainty in theoretical spectroscopy.

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Molecular spectra calculated with quantum-chemical methods are subject to a number of uncertainties (e.g., errors introduced by the computational methodology) that hamper the direct comparison of experiment and computation. Judging these uncertainties is crucial for drawing reliable conclusions from the interplay of experimental and theoretical spectroscopy, but largely relies on subjective judgment. Here, we explore the application of methods from uncertainty quantification to theoretical spectroscopy, with the ultimate goal of providing systematic error bars for calculated spectra. As a first target, we consider distortions of the underlying molecular structure as one important source of uncertainty. We show that by performing a principal component analysis, the most influential collective distortions can be identified, which allows for the construction of surrogate models that are amenable to a statistical analysis of the propagation of uncertainties in the molecular structure to uncertainties in the calculated spectrum. This is applied to the calculation of X-ray emission spectra of iron carbonyl complexes, of the electronic excitation spectrum of a coumarin dye, and of the infrared spectrum of alanine. We show that with our approach it becomes possible to obtain error bars for calculated spectra that account for uncertainties in the molecular structure. This is an important first step towards systematically quantifying other relevant sources of uncertainty in theoretical spectroscopy.

Light source based on a 100 mm-long monolithic undulator magnet with a very short 4 mm-period length

A novel method to fabricate undulator magnets of a-few-millimetre-period length is being explored. Plate-type magnets, 100 mm-long with 4 mm-period length, have been successfully fabricated. They produce an undulator field of approximately 3 kG at a gap of 1.6 mm. Prototype undulators based on this technology have been constructed. Field measurements and characterization show that the quality of the undulator field of these plate magnets is sufficient for an undulator light source, and the calculated spectrum shows that the fundamental radiation emitted from this field is quite satisfactory. Test experiments for light generation using a real electron beam have been carried out at a test accelerator at the Research Center for Electron Photon Science (ELPH), Tohoku University, Japan, which is able to realize optics conditions to accept a very short gap of ∼1.6 mm. First observation and characterization of blue light was successfully accomplished.

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Molecular spectra calculated with quantum-chemical methods are subject to a number of uncertainties (e.g., errors introduced by the computational methodology) that hamper the direct comparison of experiment and computation. Judging these uncertainties is crucial for drawing reliable conclusions from the interplay of experimental and theoretical spectroscopy, but largely relies on subjective judgment. Here, we explore the application of methods from uncertainty quantification to theoretical spectroscopy, with the ultimate goal of providing systematic error bars for calculated spectra. As a first target, we consider distortions of the underlying molecular structure as one important source of uncertainty. We show that by performing a principal component analysis, the most influential collective distortions can be identified, which allows for the construction of surrogate models that are amenable to a statistical analysis of the propagation of uncertainties in the molecular structure to uncertainties in the calculated spectrum. This is applied to the calculation of X-ray emission spectra of iron carbonyl complexes, of the electronic excitation spectrum of a coumarin dye, and of the infrared spectrum of alanine. We show that with our approach it becomes possible to obtain error bars for calculated spectra that account for uncertainties in the molecular structure. This is an important first step towards systematically quantifying other relevant sources of uncertainty in theoretical spectroscopy.