Study of hot bands in the B^2∑u^＋ -X^2∑g^＋ system of C2^- anion

Optical heterodyne magnetic rotation enhanced velocity modulation spectroscopy was employed to observe the visible absorption spectra of the B^2∑u^ -X^2∑g^ electronic transition of C2^-. 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 C2^- to be about 3000K.     

MRCI study of spectroscopic and molecular properties of X1Σg+ and A1Πu electronic states of the C2 radical

The potential energy curves (PECs) of X1Σ+g and A1Πu electronic states of the C2 radical have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the aug-cc-pV6Z basis set for internuclear separations from 0.08 nm to 1.66 nm. With these PECs of the C2 radical,the spectroscopic parameters of three isotopologues ( 12C2 ,12C13C and 13C2 ) have been determined. Compared in detail with previous studies reported in the literature,excellent agreement has been found. The complete vibrational levels G(υ),inertial rotation constants B υ and centrifugal distortion constants D υ for the 12C2 ,12C13C and 13C2 isotopologues have been calculated for the first time for the X1Σ+g and A1Πu electronic states when the rotational quantum number J equals zero. The results are in excellent agreement with previous experimental data in the literature,which shows that the presented molecular constants in this paper are reliable and accurate.     

Molecule opacities of X~2Σ~+, A~2Π, and B~2Σ~+ states of CS~+

Carbon sulfide cation(CS~+) plays a dominant role in some astrophysical atmosphere environments. In this work, the rovibrational transition lines are computed for the lowest three electronic states, in which the internally contracted multireference configuration interaction approach(MRCI) with Davison size-extensivity correction(+Q) is employed to calculate the potential curves and dipole moments, and then the vibrational energies and spectroscopic constants are extracted. The Frank–Condon factors are calculated for the bands of X~2~+Σ~+–A~2Π and X~2Σ~+–B~2Σ~+systems, and the band of X~2Σ~+–A~2Π is in good agreement with the available experimental results. Transition dipole moments and the radiative lifetimes of the low-lying three states are evaluated. The opacities of the CS~+ molecule are computed at different temperatures under the pressure of 100 atms. It is found that as temperature increases, the band systems associated with different transitions for the three states become dim because of the increased population on the vibrational states and excited electronic states at high temperature.     

Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD

The semirigid vibrating rotor target (SVRT) model has been applied to the study of the reaction of D+CH_4→CH_3+HD using a time-dependent wave packet method. The energy dependence of the calculated reaction probability shows oscillatory structures similar to those observed in the abstraction reaction of H+H_2, H+CH_4 etc. We have also studied the influence of rotational and vibrational excitation of the reacting molecule (CH_4) on reaction probability. The excitation of the H－CH_3 stretching vibration gives significant enhancement of reaction probability, which rises significantly with the enhancement of rotational quantum number j. Finally, we have compared the cross section and the rate constant of the D+CH_4 system with that of the H+CH_4 system.     

Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 21∏u state of dimer 7Li2

The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.     

Preparation and spectral characterization of new Er3+-doped TeO2－B2O3－WO3－ZnO－ZnS glasses

Erbium-doped TeO_2-based oxysulfide glasses have been prepared in argon atmosphere in graphite crucibles. The results of thermal analysis and spectroscopic properties of Er^{3+} have been studied in terms of sulfide influence. As a function of composition, we have measured principally the optical absorption, spontaneous emission, and lifetime of the materials. Judd－Ofelt theory was introduced to calculate bandwidth and emission cross-section of Er^{3+}. The results demonstrate that addition of sulfide in tellurite glasses results in broad emission spectra, with high emission cross-section, slightly low emission lifetime and a comparatively high thermal stability as pure oxide glasses.     

Investigation of the A2Σ- state of CuO by laser-induced fluorescence

The laser-induced fluorescence excitation spectrum of the A²Σ^－X²Π_3/2 transition of CuO in the 540－620nm region has been studied, where the CuO molecule was produced by using the technique of dc discharge reaction under a supersonic condition. We have recorded and rotationally analysed the 0－0, 1－0, 2－0 and 3－0 bands. The rotational constants of the upper state A²Σ^- were determined and vibrational constants improved. In addition, the lifetime measurement for the A²Σ^- state was carried out under the collision-free condition, and the lifetimes obtained are 469±2, 456±2, 488±3 and 490±4ns for v'=0, v'=1, v'=2 and v'=3 levels, respectively.     

Absorption spectra and isotope shifts of the(2, 0),(3, 1), and(8, 5) bands of the A~2Π_u-X~2Σ_g~+ system of ~(15)N_2~+ in near infrared

The high-resolution absorption spectra of the(2, 0),(3, 1), and(8, 5) bands of the A~2Π_u–X~2Σ_g~+system of~(15) N_2~+ have been recorded by using velocity modulation spectroscopy technique in the near infrared region. The rotational constants of the X~2Σ_g~+and A~2Π_u states of~(15) N_2~+ were derived from the spectroscopic data. The isotope shifts of these bands of the A~2Π_u–X~2Σ_g~+system of~(14) N_2~+ and~(15) N_2~+ were also analyzed and discussed.     

Improving luminescent property of SrIn2 O4 :Eu3+ by co-doped A+ （A = Li, Na, K） or Sm3+

A series of SrIn2 O4 :Eu3+ phosphors are synthesized by a high temperature solid-state method, and their luminescent properties are investigated. They can be excited by 395-nm radiation, and produce red emission (619 nm); however, they have a low absorption of near-ultraviolet light with the wavelength of 400nm-405 nm. When co-doped with A+ (A=Li, Na, K), the emission intensity of SrIn2O4 :Eu3+ is significantly enhanced, but its emission and excitation spectral profile is unchanged. With co-doping Sm3+ , not only is the emission intensity of SrIn2 O4 :Eu3+ enhanced, but also the absorption is broadened and strengthened in the range of 400 nm-405nm. The effect of Sm3+ -doped content on the emission intensity of SrIn2O4 :Eu3+ , Sm3+ is investigated, and the optimal Sm3+ content is 0.02 mol.     

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.     

Vibronic spectra of aluminium monochloride relevant to circumstellar molecule

The A^1Π→ X^1Σ^+ transition system of aluminium monochloride is determined by using ab initio quantum chemistry.Based on the multi-reference configuration interaction method in conjugate to the Davidson correction(MRCI + Q), the potential energy curves(PECs) of the three electronic states are obtained. Transition dipole moments(TDMs) and the vibrational energy levels are studied by employing the aug-cc-pwCV5Z-DK basis set with 4220-active space. The rovibrational constants are first determined from the analytic potential by solving the rovibrational Schr ¨odinger equation, and then the spectroscopic constants are determined by fitting the vibrational levels, and these values are well consistent with the experimental data. The effect of spin–orbit coupling(SOC) on the spectra and vibrational properties are evaluated.The results show that the SOC effect has almost no influence on the spectroscopic constants of AlCl molecules. For the A^1Π→ X^1Σ^+transition, the highly diagonalized Frank–Condon factor(FCF) is f(00)=0.9988. Additionally, Einstein coefficients and radiative lifetimes are studied, where the vibrational bands include ν'= 0–19→ν'=0–9. The ro-vibrational intensity is calculated at a temperature of 296 K, which can have certain astrophysical applications. At present, there is no report on the calculation of Al Cl ro-vibrational intensity, so we hope that our results will be useful in analyzing the interstellar Al Cl based on the absorption from A^1Π→ X^1Σ^+.     

Laser spectroscopy of jet－cooled CuF in visible region

The laser-induced fluorescence excitation spectra of jet-cooled CuF have been recorded in the range of 19000－21470cm^{-1}, in which the CuF radicals were produced by the reaction of SF_6 with copper atoms from a dc discharge-sputtering source under supersonic jet conditions. Eight observed vibronic transition bands have been assigned as the transition from the ground state X(^1Σ^+) to B(^1Σ^+), C(^1Π) and an unreported upper state. The rotational structure of all observed bands has been analysed at the estimated rotational temperature 80K. We determined the newly observed band to be the (^1Π, v=1)－X(^1Σ^+v=0) transition according to the character of the rotational structure and the isotopic shift analysis. In addition, the lifetimes of the states involved in these bands were measured.     

State-to-state quantum dynamics of the N(~4S)+H_2(X~1Σ~+) → NH(X~3Σ~-)+H(~2S) reaction and its reaction mechanism analysis

Quantum state-to-state dynamics of the N(4S) + H-2(X1+Σ) → NH(X3Σ) + H(2S) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al.(2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.     

Analysis of the laser performance of Tm3+, Tb3+(Ho3+):YVO4 crystals at ～1.5μm wavelength

The absorption spectra of Tb,Tm:YVO_4 and Ho,Tm:YVO_4 are measured. The radiant and non-radiant transition probabilities from higher level to lower level, A_{i,j} and ω_{i,j}, and the cross-elaxation probability are calculated in virtue of Judd－Ofelt and Dexter theories. The fluorescence lifetime of Tm^{3+} in the Tb^{3+} (or Ho^{3+}) co-doped crystal is calculated. It indicates that the lifetime of initial level {}^3H_4 of the laser transition can be shorter than that of terminal level {}^3F_4 of the transition if the atomic percentage of Tb^{3+} (or Ho^{3+}) ions is bigger than about 1 at%: namely, by means of the co-doping Tb^{3+} (or Ho^{3+}) ions the self-termination phenomenon of laser light can be eliminated. Inserting the optic parameters to the formula deduced here on the laser threshold power P^{(4)}_{th} and the slope efficiency η^{(4)}_s of the four-energy-level system, we obtain the relationship of threshold power P^{(4)}_{th} to the concentration of Tm^{3+} ions and discuss the effect of Tb^{3+} (or Ho^{3+}) ion concentration on the laser threshold power P^{(4)}_{th} around 1.5μm wavelength. The result shows that Tb,Tm:YVO_4 crystal is a better choice to make the laser at ～1.5μm wavelength than Ho,Tm:YVO_4 crystal. We give the appropriate composition of (1－2) at% Tb, (1－2) at% Tm:YVO_4, just for reference.     

Intensity and composition-dependent sign reversal of non-linearity in TiO2/CeO2 nanocomposites

CeO2/TiO2 composite nanoparticles with different Ce/Ti molar ratios have been successfully synthesized via sol-gel method. It was found that the band gap of the nanocomposite is tunable by varying Ce/Ti content. The nonlinear response of the sample was studied by using the nanosecond laser pulses from a Q switched Nd：Yag laser employing the Z-scan method. Open aperture Z-scan experiment revealed that with the increase in the CeO2 amount in the nanocomposite, the non-linearity of the composite increases, and it was assumed that this could be due to the modification of TiO2 dipole symmetry by the addition of CeO2. Closed aperture Z-scan experiment showed that when the CeO2 amount increases, positive nonlinear refraction decreases, and this could be attributed to the increase in the two photon absorption which subsequently suppresses the nonlinear refraction.     

Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule

The potential energy curves (PECs) of three low-lying electronic states (X¹Σ_g⁺, w³Δ_u, and W¹Δ_u)of P₂ molecule are investigated using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the w³Δ_u, and W¹Δ_u electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant B_v, and the centrifugal distortion constant D_v of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.     

Molecular Nature of X(3872) in B0→ K0X (3872) and B+→ K+X (3872) Decays

We investigate the decays of B⁰→ K⁰X(3872) and B⁺→ K⁺X(3872) based on the picture where the X(3872) resonance is strongly coupled to the ■+ c.c. channel. In addition to the decay mechanism where the X(3872) resonance is formed from the ■ pair hadronization with the short-distance interaction, we have also considered the ■ rescattering diagrams in the long-distance scale, where D and ■ are formed from c and ■ separately. Because of the difference of the...     

Non-factorizable contributions in D0→π+π- decay

We have analyzed the D^0→π^+π^- decay with α_s corrections in quantum chromodynamic (QCD) factorization and with the soft-gluon corrections in the light cone QCD sum rules. The soft-gluon effects are firstly calculated in the decay channel. The results show that once the factorization contributions, the α_s corrections, and the soft-gluon effects are all considered, we can satisfactorily explain the experimental data in the decay channel.     

Low temperature Pmmm and C2/m phases in Sr_2CuO_(3+δ) high temperature superconductor

A new low temperature Pmmm(120 K) phase was found in high temperature superconductor Sr_2 CuO_(3+δ), which was indicated as a pure electronic phase by resonant x-ray diffraction at Cu K-edge. As shown by x-ray absorption fine structure(EXAFS) and x-ray absorption near edge structure(XANES) at Cu K-edge, the strong charge density redistribution and local lattice fluctuations around Cu site at the onset of phase transition were due to the occurrence of superconductive coherence, the redistribution and fluctuation finished at Tc. Finally, the electron–lattice interaction was mainly elaborated to understand the superconductivity of Sr_2 CuO_(3+δ).     

A Theoretical Study of Super-Excited States of F2

In the framework of quantum defect theory, we study super-excited states of F2 molecules which can dissociate into F^＋ （^3P2,1,0） and F^-（^1 So） ion-pair. Based on our calculation, we present a vibrational resolved assignment of the high precision photofragment yield spectra for F^- from the F2 ion-pair production.