CS2 Molecules Research Articles

Electron probe X-ray microanalysis of boar and inobuta testes after the Fukushima accident.

We aimed to investigate the effect of chronic radiation exposure associated with the Fukushima Daiichi Nuclear Power Plant (FNPP) accident on the testes of boar and inobuta (a hybrid of Sus scrofa and Sus scrofa domestica). This study examined the contamination levels of radioactive caesium (Cs), especially 134Cs and 137Cs, in the testis of both boar and inobuta during 2012, after the Fukushima accident. Morphological analysis and electron-probe X-ray microanalysis (EPMA) were also undertaken on the testes. The 134Cs and 137Cs levels were 6430 ± 23 and 6820 ± 32 Bq/kg in the boar testes, and 755 ± 13 and 747 ± 17 Bq/kg in the inobuta testes, respectively. The internal and external exposure of total 134Cs and 137Cs in the boar testes were 47.1 mGy and 176.2 mGy, respectively, whereas in the inobuta testes, these levels were 6.09 mGy and 59.8 mGy, respectively. Defective spermatogenesis was not detected by the histochemical analysis of radiation-exposed testes for either animal. In neither animal were Cs molecules detected, using EPMA. In conclusion, we showed that adverse radiation-induced effects were not detected in the examined boar and inobuta testes following the chronic radiation exposure associated with the FNPP accident.

Synthesis and characterization of a chitosan based nanocomposite injectable hydrogel

The aim of the current study was to enhance the mechanical property of chitosan/β-glycerophosphate disodium salt (CS/GP) injectable hydrogels. A novel nanocomposite injectable hydrogel was prepared by introducing attapulgite (ATP) nano particles into the CS/GP hydrogels. The mechanical properties of the composite hydrogels with two different water contents were characterized by tensile test, the results shown that the tensile strength and elongation at break of composite hydrogels both increased obviously with increasing of ATP content. And, in our testing range, the maximum values of tensile strength and elongation at break were both more than 5 times larger than that of neat CS/GP hydrogel. We discussed this enhancement effect in detail by Scanning electron microscope observations (SEM) and Fourier transform infrared spectroscopy testing (FT-IR). The SEM images of composite hydrogels shown quite different from the neat CS/GP hydrogel, where the pores were more tightly and with some uniform and smaller holes dispersed on the wall. FT-IR test results revealed that the introduction of ATP increased the cross-link density because of the hydrogen bonds formation between ATP nanoparticles and CS molecules. Also, we studied the impact of ATP introduction on gelation speed through tracking the dynamic process of the sol–gel transition by means of rheological measurement, and the results shown that the reaction rate increased significantly with the increase of ATP concentration.

THE DISK-OUTFLOW SYSTEM IN THE S255IR AREA OF HIGH-MASS STAR FORMATION

We report the results of our observations of the S255IR area with the SMA at 1.3 mm in the very extended configuration and at 0.8 mm in the compact configuration as well as with the IRAM-30m at 0.8 mm. The best achieved angular resolution is about 0.4 arcsec. The dust continuum emission and several tens of molecular spectral lines are observed. The majority of the lines is detected only towards the S255IR-SMA1 clump, which represents a rotating structure (probably disk) around the young massive star. The achieved angular resolution is still insufficient for conclusions about Keplerian or non-Keplerian character of the rotation. The temperature of the molecular gas reaches 130-180 K. The size of the clump is about 500 AU. The clump is strongly fragmented as follows from the low beam filling factor. The mass of the hot gas is significantly lower than the mass of the central star. A strong DCN emission near the center of the hot core most probably indicates a presence of a relatively cold ($\lesssim 80$ K) and rather massive clump there. High velocity emission is observed in the CO line as well as in lines of high density tracers HCN, HCO+, CS and other molecules. The outflow morphology obtained from combination of the SMA and IRAM-30m data is significantly different from that derived from the SMA data alone. The CO emission detected with the SMA traces only one boundary of the outflow. The outflow is most probably driven by jet bow shocks created by episodic ejections from the center. We detected a dense high velocity clump associated apparently with one of the bow shocks. The outflow strongly affects the chemical composition of the surrounding medium.

Electron dynamics in the core-excited CS2 molecule revealed through resonant inelastic x-ray scattering spectroscopy

SynopsisWe present an experimental and theoretical study of resonant inelastic x-ray scattering (RIXS) in the CS2 molecule near the S 1s edge. We show that localization of the S 1s core-hole occurs in CS2 during the RIXS process due to the orientational dephasing of interference between the waves scattering on the two sulfur atoms. Strong evolution of the RIXS profile with the excitation energy far below the first absorption resonance reflects the onset of electron dynamics triggered by a coherent excitation of multiple electronic states.

Ab initio intermolecular potential energy surfaces of the Kr–CS2 and Xe–CS2 complexes

A three-dimensional ab initio intermolecular potential energy surfaces for the Kr–CS2 and Xe–CS2 complexes was constructed at the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)] level with a large basis set plus midpoint bond functions (3s3p2d1f1g). The Q3 normal mode for the υ3 antisymmetric stretching vibration of the CS2 molecule was involved in the construction of the potential. Two vibrationally averaged potentials with CS2 at both the ground (υ=0) and the first excited (υ=1) υ3 vibrational states were generated from the integration of the three-dimensional potential over the Q3 coordinate. Both potentials have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation (DVR)/angular finite basis representation (FBR) method and the Lanczos algorithm were applied to calculate the rovibrational energy levels. The spectroscopic parameters based on the two averaged potentials were also predicted. The predicted band origin shifts are −0.7866cm−1 for Kr–CS2 and −1.0658cm−1 for Xe–CS2, respectively.

Structured photoionization continuum of superheated cesium vapor

We studied the absorption spectrum of dense cesium vapor in an all-sapphire cell with a special emphasis on the highly structured photoionization continuum. This continuum appears to be composed of atomic and molecular contributions which can be separated by means of additional superheating of the cesium vapor in the sapphire cell. This was possible due to the small amount of cesium filling which completely evaporated at a temperature of around 450 °C. This enabled the overheating of cesium dimers which greatly reduced its concentration at a temperature of 900 °C, leaving almost pure atomic Cs vapor. The analysis of the thermal destruction indicated that the highly structured molecular component of the photoionization continuum can be entirely attributed to cesium dimers. We discuss the possible origin of the structured photoionization continuum as stemming from the absorption process from the ground state of the Cs2 molecule to the doubly excited Cs2** molecule located above Cs2+ molecular ionization limit. The corresponding potential curves are subjected to mutual interactions and autoionization.

Construction of analytic functions for the potential energy curves, dipole moments, and transition dipole moments of RbBe and CsBe molecules

BeAlm (Alm=Li–Cs) molecules have attracted research interests on cold molecules. To date, RbBe and CsBe molecules have not been reported. In this paper, potential energy curves (PECs), as well as curves of dipole moments (DMs) and transition dipole moments (TDMs), for 12Σ+, 22Σ+, 12Π, and 22Π states of RbBe and CsBe are obtained using a multireference configuration interaction method. The effective basis sets ECP28MDF and ECP46MDF are used for Rb and Cs, respectively, as well as an all-electron basis set Aug-cc-pwCV5Z for Be. Small-core approximation is used to obtain the correlation effect of the inner-shell electrons. Analytical potential energy functions (APEFs) are fitted according to the obtained PECs by using Morse long-range potential energy function with damping function and nonlinear least-square method. Rotational and vibrational energy levels of states are determined by solving Schrödinger equation of nuclear movement based on the obtained APEFs. Spectroscopic parameters are also determined. Spin–orbit coupling for the four 2Π states is calculated and analyzed. We propose new analytical functions for the DMs and TDMs of the states on the basis of the obtained curves. The results of this study are beneficial for investigating the photoassociation of the title molecules.

Entanglement and Energy for Vibrationally Localized States in Molecule CS2

The dynamics of quantum entanglement described by the von Neumann entropy is studied for the localized states of Fermi-resonance coupling vibrations in molecule CS2, where the interacting energy between the stretching and the bending modes is considered to establish a connection between entanglement and energy. It is shown that entanglement reveals dominant anti-correlation with the interacting energy for the stretch-localized state, while that exhibits dominantly positive correlation for the bend-localized state. The entanglement and the energy for the dislocalized states are discussed as well. Those are useful for molecular quantum computing and quantum information in high dimensional states.

Diffusion and Antibacterial Properties of Nisin-Loaded Chitosan/Poly (L-Lactic Acid) Towards Development of Active Food Packaging Film

Nisin-loaded chitosan/poly (L-lactic acid) (nisin-CS/PLLA) antimicrobial films were prepared by coating method. The structure and mechanical properties of nisin carrier CS/PLLA films were investigated, and the antibacterial behavior of nisin-CS/PLLA against Staphylococcus aureus ATCC6538 was assessed. Furthermore, the diffusion behaviors of nisin from films were evaluated by diffusion kinetics and thermodynamics, and the diffusion efficiency was investigated as a function of CS/PLLA ratio, pH, and ionic strength. When CS/PLLA ratio was at 1:1 (w/w) and above, a notable enhancement was observed in the tensile strength with the increase of PLLA content, while the elongation at break was decreased slightly at the same time. However, a significant decrease in tensile strength and elongation at break were present when the CS/PLLA ratio was below 1:1. There existed intermolecular hydrogen bonds between CS and PLLA molecules. The diffusion of nisin from film was strongly dependent on pH and ionic strength. The thermodynamic parameters (ΔH o , ΔS o , and ΔG o ) indicated that the diffusion process of nisin from film was spontaneous and endothermic. From diffusion and antimicrobial activity results, nisin-CS/PLLA films revealed well-controlled release and better antimicrobial activity against S. aureus, which may have potential as a novel active food packaging film.

Kinetics and functional effectiveness of nisin loaded antimicrobial packaging film based on chitosan/poly(vinyl alcohol)

The aim of this study was to evaluate the kinetics and functional effectiveness of Nisin loaded chitosan/poly(vinyl alcohol) (Nisin–CS/PVA) as an antibacterial packaging film. The films were prepared by coating method and Staphylococcus aureus (S. aureus, ATCC6538) was used as test bacterium. The intermolecular hydrogen bonds between CS and PVA molecules were confirmed. The elasticity of films was significantly improved by the incorporation of PVA, and the film could also bear a relative high tensile strength at 26.7MPa for CS/PVA=1/1. As CS/PVA ratio decreased, the water vapor permeability (WVP) decreased and reached its minimum value 0.983×10−10gm−1s−1 at CS/PVA=1/1, meanwhile, oxygen permeability (OP) increased but still lower than 0.91cm3μmm−2d−1kPa−1 for CS/PVA=1/1 as the CS/PVA ratio was above 1:1. The initial diffusion of nisin (Mt/M∞<2/3) from CS/PVA film could be well described by the Fickian diffusion equation. Owing to the positively charged nisin at pH below isoelectric point (pI, 8.8) and its increasing dissolubility in water as the pH reduced, the diffusion of nisin from the films strongly depended on pH and ionic strength besides CS/PVA ratio and temperature. Moreover, the thermodynamic parameters suggested the spontaneous and endothermic diffusion of nisin from the films. The resulting data can provide some valuable information for the design of film in structure and ingredient.

Enhanced electrochemiluminescence of CdSe quantum dots coupled with MoS2-chitosan nanosheets

A novel molybdenum sulfide-chitosan/CdSe quantum dots (MoS2-CS/CdSe QDs) composite was prepared by a facile liquid chemistry procedure. The composition and morphology of the composite as-prepared were characterized by a series of measurements. The electrode modified with MoS2-CS/CdSe QDs composite has excellent electrochemiluminescence (ECL) property that benefited from the synergistic effect of MoS2 nanosheets, CdSe QDs, and CS molecules. Based on strong and stable ECL emission, the electrode as-modified was used as ECL sensor for the detection of uric acid (UA) and the results show that the detection linear range for UA is from 0.10 to 140 nM with the detection limit of 0.040 nM. Depending on its good sensitivity and selectivity, this ECL sensor was successfully applied to determine uric acid in urine sample.

A new ab initio potential energy surface and infrared spectra for the Ne–CS2 complex

We report a new three-dimensional potential energy surface for Ne–CS2 including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CS2 molecule. The potential energies were calculated using the supermolecular method at the coupled-cluster singles and doubles level with noniterative inclusion of connected triples [CCSD(T)] with a large basis set containing bond function. Two vibrationally averaged potentials with CS2 at both the ground (υ=0) and the first excited (υ=1)υ3 vibrational states were generated from the integration of the three-dimensional potential over the Q3 coordinate. Each potential was found to have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation (DVR)/angular finite basis representation (FBR) and the Lanczos algorithm were employed to obtain the rovibrational energy levels. The calculated band origin shifts were found to be 0.1812cm−1 and 0.1833cm−1 for 20Ne–CS2 and 22Ne–CS2, respectively, which are all in very good agreement with the experimental values of 0.1804cm−1 and 0.1827cm−1.

Molecular spinless energies of the improved Rosen-Morse potential energy model in D dimensions

Under the circumstance of equal scalar and vector potentials, we solve the Klein-Gordon equation with the improved Rosen-Morse potential energy model in D spatial dimensions. The relativistic bound state energy equation has been obtained by using the supersymmetric WKB approximation approach. For fixed vibrational quantum number and various rotational quantum numbers, the relativistic energies for the 33Σg+ state of the Cs2 molecule and the 51Δg state of the Na2 molecule increase as D increases. We observe that the behavior of the relativistic vibrational energies in higher dimensions remains similar to that of the three-dimensional system.

Theoretical study on the properties and stabilities of complexes formed between SO4(C2v) and isostructure species of CO2, CS2, and SCO.

In this work ab initio calculations at MP2 level in conjugation with aug-cc-pVXZ (X=D and T) basis set were performed in order to examine complexes formed between SO4 and each of linear molecules of CO2, CS2, and SCO. The results have been discussed on real minima located on singlet potential energy surface (PES). Single-point energy calculations at the MP2/aug-cc-pVTZ level uphold results obtained at the MP2/aug-cc-pVDZ level. The atom in molecules theory (AIM) was utilized to analyze the nature of intermolecular interactions. Also, natural bond orbital (NBO) analysis has been used in order to get charge transfer quota in complexes. The results show that the atmospheric role of SO4-CS2 system is more important than those followed by SO4-SCO and SO4-CO2, respectively.

A new ab initio potential energy surface and infrared spectra for the Ar-CS₂ complex.

We report a new three-dimensional potential energy surface for Ar-CS2 involving the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CS2 molecule. The potential energies were calculated using the supermolecular method at the coupled-cluster singles and doubles level with noniterative inclusion of connected triples, using augmented correlation-consistent quadruple-zeta basis set plus midpoint bond functions. Two vibrationally averaged potentials with CS2 at both the ground (υ = 0) and the first excited (υ = 1)υ3 vibrational states were generated from the integration of the three-dimensional potential over the Q3 coordinate. Each potential was found to have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation /angular finite basis representation method and the Lanczos algorithm were applied to calculate the rovibrational energy levels. The calculated band origin shift of the complex (0.0622 cm(-1)) is very close to the observed one (0.0671 cm(-1)). The predicted infrared spectra and spectroscopic parameters based on the two averaged potentials are in excellent agreement with the available experimental data.

A new ab initio potential energy surface and infrared spectra for the He–CS2 complex

We report a new three-dimensional potential energy surface for the He–CS2 complex including the Q 3 normal mode for the υ 3 antisymmetric stretching vibration of the CS2 molecule. The potential energies were calculated at the coupled-cluster singles and doubles with noniterative inclusion of connected triples level with augmented correlation-consistent quadruple-zeta basis set plus midpoint bond functions. Two vibrationally averaged potentials with CS2 at both the ground (υ = 0) and the first excited (υ = 1) υ 3 vibrational states were generated from the integration of the three-dimensional potential over the Q 3 coordinate. Both potentials have a T-shaped global minimum and two equivalent linear local minima. The radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm were applied to calculate the rovibrational energy levels. Our calculated results show that the two potentials support eight vibrational bound states. The calculated band origin shift of the complex (0.1759 cm−1) agrees very well with the observed one (0.1709 cm−1). The predicted infrared spectra and spectroscopic constants based on the two averaged potentials are in excellent agreement with the available experimental values.

Revised values for the nuclear quadrupole moments ofS33andS35

High-level quantum-chemical calculations are reported for the sulfur electric-field gradients of the CS and SiS molecules. Highly accurate values are obtained in these calculations by using coupled-cluster methods for the treatment of electron correlation together with large atomic-orbital basis sets and by taking into account relativistic effects. The computational results for the sulfur electric-field gradient are used to determine revised values for the $^{33}\mathrm{S}$ and $^{35}\mathrm{S}$ quadrupole moments, thereby taking advantage of available accurate values for the sulfur quadrupole couplings of CS and SiS from the analysis of rotational spectra. The derived values of $\ensuremath{-}69.4(4)$ and 48.3(3) mb for $^{33}\mathrm{S}$ and $^{35}\mathrm{S}$, respectively, are slightly larger in absolute values than the currently accepted values of $\ensuremath{-}67.8(13)$ and 47.1(9) mb and, most importantly, have significantly reduced uncertainties.

The excited-states intermolecular potential energy surfaces of the Ar–CS2 van der Waals complex: Ab initio study

The sixteen lowest potential energy surfaces (PESs) of the electronically excited Ar–CS2 van der Waals (vdW) complex are calculated in the singlet state. PESs are obtained based on the vertical excitation of the complex containing the linear geometry ground electronic state (1Σg+) of CS2 molecule to the valence excited electronic states. The computational method involves EOM-CCSD with the aug-cc-pVDZ basis set augmented with a set of midbond functions (3s3p2d1f1g). It was found that some forbidden electronic transitions like 1Σg+→1Πg in the CS2 monomer become possible due to the presence of the Ar atom. The interaction PESs with the visible well-depth for all of the configurations are globally fitted to an analytic function in order to estimate the isotropic dipole–dipole (C60) and dipole–quadrupole (C80) coefficients of the excited states of the complex.

D-dimensional energies for cesium and sodium dimers

We solve the Schrödinger equation with the improved Rosen−Morse potential energy model in D spatial dimensions. The D-dimensional rotation-vibrational energy spectra have been obtained by using the supersymmetric shape invariance approach. The energies for the 33[Formula: see text]g+ state of the Cs2 molecule and the 51Δg state of the Na2 molecule increase as D increases in the presence of fixed vibrational quantum number and various rotational quantum numbers. We observe that the change in behavior of the vibrational energies in higher dimensions remains similar to that of the three-dimensional system.

NLO‐X (X = I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties

New adjusted Gaussian basis sets are proposed for first and second rows elements (H, B, C, N, O, F, Si, P, S, and Cl) with the purpose of calculating linear and mainly nonlinear optical (L–NLO) properties for molecules. These basis sets are new generation of Thakkar‐DZ basis sets, which were recontracted and augmented with diffuse and polarization extrabasis functions. Atomic energy and polarizability were used as reference data for fitting the basis sets, which were further applied for prediction of L–NLO properties of diatomic, H2, N2, F2, Cl2, BH, BF, BCl, HF, HCl, CO, CS, SiO, PN, and polyatomic, CH4, SiH4, H2O, H2S, NH3, PH3, OCS, NNO, and HCN molecules. The results are satisfactory for all electric properties tested; dipole moment (µ), polarizability (α), and first hyperpolarizability (β), with an affordable computational cost. Three new basis sets are presented and called as NLO‐I (ADZP), NLO‐II (DZP), and NLO‐III (VDZP). The NLO‐III is the best choice to predict L–NLO properties of large molecular systems, because it presents a balance between computational cost and accuracy. The average errors for β at B3LYP/NLO‐III level were of 8% for diatomic molecules and 14% for polyatomic molecules that are within the experimental uncertainty. © 2014 Wiley Periodicals, Inc.