Study of hot bands in the B2Σ+u-X2Σ+g system of C-2 anion

Optical heterodyne magnetic rotation enhanced velocity modulation spectroscopy was employed to observe the visible absorption spectra of the B^2Σ^+_u-X^2Σ^+_g electronic transition of C^-_2. Four hot bands (0,1), (1,2), (2,3) and (3,4) have been observed and the band (3,4) is measured directly for the first time, so far as we know, by absorption. A rotational analysis was carried out to obtain molecular constants. With the Franck－Condon principle and the vibrational Boltzmann distribution, we have estimated the vibrational temperature of C^-_2 to be about 3000K.     

Accurate potential energy function and spectroscopic study of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical

This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X^2∑＋, A^2П and B^2∑＋ states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets （aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom）. The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants （Be, αe and ωeχe） of these states. For the X2∑＋ state, the obtained values of De, Be, αe, ωeχe, Re and ωe are 5.4831 eV, 0.792119 cm-1, 0.005521 cm-1, 6.89653 cm-1, 0.15683 nm, 12535.11 cm-1, respectively. For the A2H state, the present values of De, Be,αe, ωeχe, Re and We are 4.586 eV, 0.703333 cm-1, 0.005458 cm-1, 6.03398 cm-1, 0.16613 nm, 1057.89 cm-1, respectively. For the B2E＋ state, the present values of De, Be, αe, ωeχe, Re and We are 3.506 eV, 0.677561 cm-1, 0.00603298 cm-1, 5.68809 cm-1, 0.1696 nm, 822.554 cm-1, respectively. For these states, the vibrational states with the rotational quantum number J equals zero （J = 0） are studied by solving the radial nuclear Schr6dinger equation using the Numerov method. For each vibrational state, the vibrational level, the classical turning points, the rotational inertial and the centrifugal distortion constants are calculated. Comparison is made with recent theoretical and experimental results.     

Franck--Condon factors and r-Centroids for the A 1∑+u-X1∑+g Band System of 107,109Ag2: Comparison of the Observed and Calculated Absorption Band Strengths

Franck-Condon factors and r-centrolds for the, A^1 ∑^＋ u-X^1∑^＋ 9 band system of ^107,109Ag2 are computed using Morse and Rydberg-Klein-Rees potentials for both lower and upper electronic states. The differences between the two sets of results are typically in the third decimal place for transitions involving vibrational levels with ν＇ and ν＂ up to about 15. Somewhat larger deviations appear for higher vibrational levels, but both sets of results follow the same pattern, which is to match well with the relative absorption band strength distribution in our experimental spectrum. The relative absorption band strengths are calculated by assuming that the electronic transition moment has only a weak dependence on the internuclear distance r. Good agreement between our measured and calculated absorption band strength ratios is found, which provides an excellent test of the calculated Franck- Condon factors and relative absorption band strengths. The r-centrold value for the （ν＇ = 0, ν＂ = 0） band is found to be approximately equal to the average value of r＇ and r＇＇e , indicating that the potentials of both states are not significantly aaharmonic around their minimum regions.     

A new analysis of the ν2 fundamental band of H2O^＋＊

This paper reports that the absorption spectra of H2O^＋ have been measured by tunable mid-infrared diode laser spectroscopy in the spectral range of 1100-1380 cm^-1. The H2O＋ ions are generated in an AC glow discharge of the gaseous mixtures of H2O/He and detected with the velocity modulation technique. Forty new lines are assigned to the ν2 fundamental band of H2O^＋ （X^2B1）. The observed lines together with other data published previously are fitted to the standard effective Hamiltonian of an asymmetric top, yielding a set of improved rotational constants, spin-rotation constants and their quartic and sextic centrifugal distortion constants for the ν2=1 vibrational state of H2O＋.     

The Features of Infrared Absorption of the Protein Molecules in the Living System

We utilize a vibron-soliton model for amide-I vibrational quanta interacting with optical phonons to study the feature of infrared absorption of the protein molecules with finite temperatuse.The self-trapping of amide-Ik vibrational quantum results in red shift of the main peak and largely anomalous band to occur in the infrared absorption for the protein molecules.utilizing the concise model of vibron and improved theory of color centers we have given theoretically the value of red shifts of the main peak and the intensity of anomalous band in infrared absorption,respectively,the latter reduces with increasing temperature which is consistent with the experimental result.     

Influence of Hyperon on 1S0 Superfluidity of Nucleons in Neutron Star Matter

We investigate the property of ^1S0 superfluidity of neutrons and protons in the neutron star matter. On the basis of the result, we study the effects of hyperons on the ^1S0 pairing gaps of the two species of the particles. The parameter sets we use are for the Hartree approximation of the relativistic σ - ω model and the mean field approximation of the Walecka model, respectively. The predicted domain of superfluidity is very close to other works, whereas differences appear in the predicted value of the maximum gap. It is found that ∑^-, A and ∑^- have some influences, the scales of which depend on hyperon-meson coupling constants we use besides other factors, on the ^1S0 superfluidity of protons in some density range, and do not have influence on superfluidity of neutrons. Other hyperons have no influence on the ^1S0 superfluidity of neutron and proton due to these hyperons appearing after ^1S0 neutron and proton pairs disappear.     

Raman and mid-infrared spectroscopic study of geometrically frustrated hydroxyl cobalt halides at room temperature

Mid-infrared absorption and Raman spectra of the geometrically frustrated material series,hydroxyl cobalt halides β-Co 2 (OH) 3 Cl and β-Co 2 (OH) 3 Br,are first,to the best of our knowledge,measured at room temperature,to study the corresponding relationship between their vibrational spectral properties and crystal microstructures.Through the comparative analysis of the four spectra we have categorically assigned the OH-related vibration modes of hydroxyl groups in the trimeric hydrogen bond environment (Co 3 ≡OH) 3… Cl/Br,and tentatively suggested vibration modes of O-Co-O,Co-O and Cl/Br-Co-Cl/Br units.These results can also become the basis for analysing their low-temperature spectral properties,which can help to understand the underlying physics of their exotic geometric frustration phenomena around phase transition temperatures.     

Investigation of analytical harmonic frequency and potential energy function,vibrational levels for the X^2∑^＋ and A^2Л states of CN radical

This paper calculates the equilibrium structure and the potential energy functions of the ground state （X^2∑^＋） and the low lying excited electronic state （A^2Л） of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency （ωe） and other spectroscopic constants （ωeχe, βe and αe） are calculated by employing the Rydberg-Klei-Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional SchrSdinger equation of nuclear motion using the algebraic method based on the analytical potential energy function.     

Temperature dependence of line parameters of ~(12)C~(16)O_2 near 2.004 μm studied by tunable diode laser spectroscopy

The absorption spectrum of carbon dioxide at 2.004 μm has been recorded at sample temperatures between 218.0 K and room temperature, by using a high-resolution tunable diode laser absorption spectrometer(TDLAS) combined with a temperature controlled cryogenically cooled absorption cell. The self-, N~(2-), and air-broadening coefficients for nine transitions of ~(12)C~(16)O_2 belonging to the 20012←00001 band in the 4987 cm~(-1)–4998 cm~(-1) region have been measured at different temperatures. From these measurements, we have further determined the temperature dependence exponents of the pressure-broadening coefficients. To the best of our knowledge, the temperature dependence parameters of the collisional broadening coefficients are reported experimentally for the first time for these nine transitions. The measured halfwidth coefficients and the air temperature dependence exponents of these transitions are compared with the available values reported in the literature and HITRAN 2012 database. Agreements and discrepancies are also discussed.     

Investigation of the mechanism of upconversion luminescence in Er3＋/Yb3＋ co-doped Bi2Ti2O7 inverse opal

Bismuth (Bi)-doped materials have attracted a great deal of attention because of their broadband nearinfrared (near-IR) emission around the wavelength utilized in telecommunications. In this study, broad near-IR emission band from 1 100 to 1 650 nm is generated in the Bi-doped 90GeS2-10Ga2S3 glass and glass-ceramics under 820 nm of light excitation. Based on the analysis of the absorption and emission spectra, the origin of this broadband emission is ascribed to the Bi2-2 dimers. The precipitation of β-GeS2 nanocrystals drastically enhances the emission intensity and lifetime of Bi-doped chalcogenide glass.     

Properties of a Si₂N molecule under an external electric field

In the present work,we adopt the ccsd/6-31g(d) method to optimize the ground state structure and calculate the vibrational frequency of the Si2N molecule.The calculated frequencies accord satisfactorily with the experimental values,which helps confirm the ground state structure of the molecule.In order to find how the external electric field affects the Si2N molecule,we use the density functional method B3P86/6-31g(d) to optimize the ground state structure and the time-dependent density functional theory TDDFT/6-31g(d) to study the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule under different external electric fields.It is found that the absorption spectra,the excitation energies,the oscillator strengths,and the dipole moments of the Si2N molecule are affected by the external electric field.One of the valuable results is that the absorption spectra of the yellow and the blue-violet light of the Si2N molecule each have a red shift under the electric field.The luminescence mechanism in the visible light region of the Si2N molecule is also investigated and compared with the experimental data.     

Inter-relationship of Various Results in Analysis of （14.0 MeV／U） Pb＋Pb Reaction Using Mica and CN-85 Track Detectors

Two detector materials mica and cellulose-nitrate(CN)-85 have been used to study (14.0MeV/u) Pb Pb reaction. Events of different multiplicities were registered in mica and CN-85 detectors using the 2π-geometry technique of solid state nuclear track detection. After removing the target material from the detectors the damaged trails in the detectors were revealed as tracks by proper chemical etching. The irradiated area of each sample was scanned and events of different multiplicities were traced. The binary events were bifurcated into elastic and inelastic events. The elastic binary events and three prong events, observed in the reaction, have been used to search out coefficients Cμv in the presence of both the detectors, for the reaction under study. Using these coefficients 3- and 4-prong events have been analysed. From the detailed analysis of the results of (14.0MeV/u) Pb Pb reaction, obtained from mica and CN-85 track detectors we observed a great resemblance of results obtained from the two detectors. Combining the results of both the detectors, we report some important outcomes.     

Ultrafast Optical Response from a Novel Tri-Branched Copolymer

A novel tri-branched copolymer is synthesized to show strong two-photon absorption and intense two-photon absorption induced fluorescence emission under the excitation of the femtosecond laser pulses at wavelength of 80Ohm. The dynamics of the excited state was measured by the pump-probe technique. In a one-colour pump-probe experiment at 800 nm, there was an ultrafast transient absorption, followed by other two relaxation processes. The two-photon absorption process could be one origin for this ultrafast photoabsorption signal, which was further proven by two-colour pump-probe experiments. The other two decaying processes in the transient absorption dynamics have lifetime of about 15ps and 129ps, which reflect the intraband vibrational relaxation and the decay of two-photon excited state, respectively.     

Differential Cross Sections for High-Lying Vibrational Excitations (ν=0→ν'=1,2,...,9,10 ) of e-H2 Scattering

A theoretical investigation on the differential cross section (DCS) from low-energy electron scattering of high-lying vibrational excited H₂ molecules is reported. The body-frame vibrational close-coupling (BFVCC) approach is used to solve the scattering equations. Quantum scattering potentials include static, exchange, and polarization contributions based on ab initio calculations. By including the contributions of 9 partial waves (N_e=9), 18 Morse vibrational states (N_υ=18), and 16 molecular symmetries (Λ=0,1,...,7), the calculated DCSs have good agreement with available experimental measurements and theoretical studies, and show that high angular momenta and good vibrational wavefunctions are necessary to better describe the scattering physics of electron-molecule vibrational excitation collisions.     

Room-temperature infrared photodetectors with hybrid structure based on two-dimensional materials

Two-dimensional(2D) materials, such as graphene, transition metal dichalcogenides(TMDs), black phosphorus(BP),and related derivatives, have attracted great attention due to their advantages of flexibility, strong light–matter interaction,broadband absorption, and high carrier mobility, and have become a powerful contender for next-generation infrared photodetectors. However, since the thickness of 2D materials is on the order of nanometers, the absorption of 2D materials is very weak, which limits the detection performance of 2D materials-based infrared photodetectors. In order to solve this problem, scientific researchers have tried to use optimized device structures to combine with 2D materials for improving the performance of infrared photodetectors. In this review, we review the progress of room-temperature infrared photodetectors with hybrid structure based on 2D materials in recent years, focusing mainly on 2D–nD(n = 0, 1, 2) heterostructures, the integration between 2D materials and on-chip or plasmonic structure. Finally, we summarize the current challenges and point out the future development direction.     

Vibrational Energy—Spectra and Infraned Absorption of α—Helical Protein Molecules

The quantum energy spectran,including high excited states,of vibrational amide-I or of intramolecular excitations in α-helical protein molecules,are calculated by the discrete nonlinear Schrodinger equation together with the parameters appropriate to the systems.The distribution of energy levels obtained is basically consistent with the experimental values obtained by infrared absorption and Raman scattering.Utilizing the energy spectra we explain the laser Raman spectrum from metabolically active escherichia coli and we present some further features of the infrared absorption of the protein molecules.     

Formation of Infrared Femtosecond Laser Induced Colour Centres in Tb^3＋－Doped and Tb^3＋／Ce^3＋－Codoped Heavy Germanate Glasses and Tb3＋／Ce3＋－Codoped Heavy Germanate Glasses ＊

The formation of infrared femtosecond laser induced colour centres was observed in Tb^3 -doped and Tb^3 /Ce^3 -codoped heavy germanate glasses. A rectangular scan was made by focusing the laser beam inside the glasssamples. A three-dimensional yellowish block was created from the path and it corresponded to the appearanceof broad absorption bands in the absorption spectra. The irradiation induced absorption coefficient μ(λ) wasused to characterize the distribution of radiation induced colour centres in the samples, whose peak was locatedat 380 nm and extended to the longer wavelength. Ce^3 ions were found not only to inhibit the formation ofcolour centres, but also to enhance the recovery.     

Local structure and optical absorption characteristic investigation on Fe doped TiO2 nanoparticles

The local structures and optical absorption characteristics of Fe doped Ti O2 nanoparticles synthesized by the sol-gel method were characterized by X-ray diffraction(XRD), X-ray absorption fine structure spectroscopy(XAFS) and ultraviolet-visible absorption spectroscopy(UV-Vis). XRD patterns show that all Fe-doped Ti O2 samples have the characteristic anatase structure. Accurate Fe and Ti K-edge EXAFS analysis further reveal that all Fe atoms replace Ti atoms in the anatase lattice. The analysis of UV-Vis data shows a red shift to the visible range. According to the above results, we claim that substitutional Fe atoms lead to the formation of structural defects and new intermediate energy levels appear, narrowing the band gap and extending the optical absorption edge towards the visible region.     

Interference Angle on Quantum Rotational Energy Transfer in Na＋Na2 （A1 ∑u^＋,v=8-b^3∏0u,v=14） Molecular Collision System

In order to study the collisional quantum interference （CQI） on rotational energy transfer in atom-diatom system, we have studied the relation of the integral interference angle and differential interference angle in Naq-Na2 （A1 ∑u^＋,v=8-b^3∏0u,v=14） collision system. In this paper, based on the first-Born approximation of timedependent perturbation theory and taking into accounts the anisotropic effect of Lennard-Jones interaction potentials, we present a theoretical model of collisional quantum interference in intramolecular rotational energy transfer, and a relationship between differential and integral interference angles.     

Potential energy curves and analytical potential energy functions of the metastable states of B2^＋＋

The multi-reference configuration interaction method and aug-cc-pvqz （AVQZ） have been used to calculate potential energy curves （PECs） of the singlet and triplet states of the riu and rig symmetry of B2＋＋. All of the four states （^l∏u, ^1∏g, ^3∏u and ^3∏g） are found to be metastable states, though the potential well of ^3∏u symmetry is very shallow. Based on the PECs, the analytical potential energy functions （APEFs） of these states have been fitted using the least square fitting method and two models of function. The spectroscopic parameters of each state are also calculated, and are compared with other investigations in the literature. The credibility and veracity of the two functions are evaluated. Some ideas to improve the fitting accuracy are presented. Also the vibrational levels for each state are predicted by solving the SchrSdinger equation of nuclear motion.