The laser-intensity dependence of the photoassociation spectrum of the ultracold Cs2（6S1/2 ＋ 6P1/2） 0＋ long-range molecular state

The high-resolution photoassociation spectrum of the ultracold cesium molecular 0＋ state below the 6S1/2 ＋ 6PI/2 limit is presented in this paper. The saturation of the photoassociation scattering probability is observed from the depen dence of the trap-loss probability on the photoassociation laser intensity. The corresponding resonant line width is also demonstrated to increase linearly with increasing photoassociation laser intensity. Our experimental data have good con sistency with the theoretical saturation model of Bohn and Julienne [Bohn J L and Julienne P S 1999 Phys. Rev. A 60 1].     

Quasi-Classical Trajectory Study on Ar＋H2＋/D2＋/T2＋ Reactions

In order to explore the isotope effect on stereo dynamics, we investigate the trajectory calculations of Ar＋H2＋/D2＋/T2＋ and Ar＋T2＋ reactions on the ab initio potential energy surface constructed by us and calculate the distributions of product polarization P（θr）, P（r） and four generalized polarization-dependent differential cross-sections. The product rotational alignment parameters （P2（j＇ · k）） for the title reactions are compared and discussed with mass factors. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and r are presented. The results indicate that the stereo dynamics properties of the title reactions are sensitive to the mass factor.     

Luminescence and Energy Transfer of Eu^2＋, Mn^2＋ in SrZnP2O7

The SrZnP2OT：Eu^2＋, Mn^2＋ phosphor is synthesized by high temperature solid state reaction. The luminescence properties and the energy transfer between Eu^2＋ and Mn^2＋ are investigated. The emission bands of this phosphor peaked at 42Ohm and 67Ohm are originated from the 5d → 4f transition of Eu^2＋ and from the 4T1 （4G） --〉 6A1 （6S） transit/on of Mn^2＋, respectively. With the increasing Mn^2＋ concentration, the intensity of fixed concentra- tion Eu^2＋ decreases and the intensity of Mn^2＋ also increases. It is suggested that there is an energy transfer from Eu^2＋ to Mn^2＋ in SrZnP2O7 host. According to Dexter＇s energy transfer formula of multipolar interaction, the energy transfer between Eu^2＋ and Mn^2＋ is due to the electric dipole-quadrupole interaction of the resonance transfer.     

An ab initio investigation of the low-lying electronic states of Bell

Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.     

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＋.     

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.     

Rotational Population Measurement of Ultracold ~(85)Rb~(133)Cs Molecules in the Lowest Vibrational Ground State

We measure the rotational populations of ultracold ~(85)Rb~(133) Cs molecules in the lowest vibrational ground state by a depletion spectroscopy and quantify the molecular production rate based on the measurement of single ion signal area. The ~(85)Rb~(133)Cs moleeules in the X~1∑~1(v=0) are formed from the short-range(2)~3∏_0+(v = 10, J = 0)molecular state. A home-made external-cavity diode laser is used as the depletion laser to measure the rotational populations of the formed molecules. Based on the determination of single ion signal, the production rates of molecules in the J = 0 and J = 2 rotational levels are derived to be 4800 mole/s and 7200 mole/s, respectively.The resolution and quantification of molecules in rotational states are facilitative for the manipulation of rotational quantum state of ultracold molecules.     

Rotational and Vibrational State Distributions of CsH and Relative Reactivity in Reactions of Cs（6^2D,7^2D） with H2

By using a pump-probe technique, the nascent rotational and vibrational state distributions of CsH are obtained in the Cs（6^2 D,7^2 D） plus H2 reaction. The nascent CsH molecules are found to populate the lowest two vibrational （v″ = 0 and 1） levels of the ground electronic state. By comparing the spectral intensities of the CsH action spectra with those of pertinent Cs atomic fluorescence excitation spectra, the relative reactivity with 1-12 is in an order of6^2D3/2 〉 6^2D5/2 〉 7^2D3/2 〉 7^2D5/2. The rotational temperatures are found to be slightly below the cell temperature. The relative fractions （〈fV〉, 〈fR〉, 〈fT〉） of average energy disposal are derived as （0.2,0.12,0.68）, （0.2,0.12,0.68）, （0.07,0.04,0.89） and （0.07,0.04,0.89） for the 6^2D3/2, 6^2D5/2, 7^2D3/2 and 7^2D5/2, respectively. The major available energy is released as translation. These results support that the reaction mechanism of Cs（6^2 D,7^2 D） plus 112 is primarily a eollinear abstraction and not an insertion.     

Resonant Reaction in Rb-Cs Vapour Mixture Rb（5P1/2） ＋ Cs（6P3/2） → Cs（8S1/2）＋Rb（5S1/2）

We experimentally study energy-pooling collision in the Rb-Cs vapour mixture at low densities in a cell. Atoms are excited to Rb（5P1/2） and Cs（6P3/2） states using two single-mode diode lasers. To isolate the heteronuclear contribution in the fluorescence spectrum, a double-modulation technique is adopted. The excited-atom density and spatial distribution are mapped by monitoring the absorption of a counterpropagating single-mode diode laser beam, tuned to Rb（5P1/2 → 7S1/2） and Cs（6Pa/2 → 8S1/2） transitions, respectively, which could be translated parallel to the pump beams. The excited atom densities are combined with the measured fluorescence ratios to determine cross section for the energy-pooling process [i.e. Rb（5P1/2） ＋Cs （6P3/2） → Cs（8S1/2）＋Rb （5S1/2）]. The cross section is 3.79 × 10^-14 cm^2 ± 45%.     

Investigation on Nonradiative Decay of the Er^3＋^4I13/2 → ^4I15/2 Transition in Different Tellurite Glass Matrix

Three kinds of Er^3＋-doped tellurite glasses with different hydroxyl groups are prepared by the conventional melt-quenching method. Infrared spectra are measured to estimate the exact content of OH^- groups in samples. The maximum phonon energy in glasses are obtained by measuring the Raman scattering spectra. The strength parameters Ωt （t = 2, 4, 6） for all the samples are calculated and compared. The nonradiative decay rate of the Er^3＋ ^4I13/2 → ^4I15/2 transition are calculated for the glass samples with different phonon energy and OH^- group contents. Finally, the effect of OH^- groups on fluorescence decay rate of Er^3＋ is analysed, the constant KOH-Er of TWN, TZPL and TZL glasses are calculated to be 9.2 × 10^-19 cm^4s^-1, 5.9 × 10^-19 cm^4s^-1, and 3.5 × 10^-19 cm^4s^-1, respectively.     

Investigation on the Cs 6S1/2to 7D elec trie quadrupole tr ansition via monochromatic two-photon process at 767 nm

We experimentally demonstrate the cesium electric quadrupole t ransition from the 6S_1/2ground st ate to the 7D_3/2,5/2excited state t hrough a virtu al level by using a single laser at 767 nm.The excited state energy level population is characterized by varying the laser power,the temperature of the vapor,and the polarization combinations of the laser beams.The optimized experimentai parameters are obtained for a high resolution transition interval identification.The magnetic dipole coupling constant A and elec trie quadrupole coupling constant B for the 7D_3/2,5/2states are precisely determined by using the hyperfine levels intervals.The results,A=7.39(0.06)MHz,B=-0.19(0.18)MHz for the 7D_3/2state,and A=-1.79(0.05)MHz,B=1.05(0.29)MHz for the 7D_5/2state,are in good agreement with the previous reported results.This work is beneficial for the determination of atomic structure information and parity non-conser vat ion,which paves the way for the field of precision measurements and atomic physics.     

Collisional broadening of some 2~1Δ_g←B~1Π_u lines in Na_2 molecules by optical-optical double resonance spectroscopy

Using the optical-optical double resonance (OODR) technique, we have studied the collisional broadening of some 2~1Δ_g←B~1Π_u lines in Na2 molecules. A single line Ar laser is used to pump the sodium dimers from thermally populated ground state X1∑ 9 level to the intermediate B~1Π_u state. Then, a single-mode diode laser is used to probe the doubly excited 21Δ_g state. The broadening rate coefficient is determined from the slope of the total linewidth versus Ne density curve. We obtain the average value kbr=(1.1±0.5)×10-8 cm3s-1. The collisional excitation transfer between rotational levels of the B~1Π_u state (i.e., B~1Π_u(2, 83/84)←B~1Π_u(2,82)) is also investigated. The rates can be determined from the relative intensities of the main peak and satellite lines, combined with a rate equation model. The rates of 1.25×10~6 and 1.07×10~6 s-1 are obtained, respectively.     

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.     

Photoassociation spectra of ultracold ~(85)Rb_2 molecule in 0_u~+ long range state near the 5S_(1/2)+ 5P_(1/2) asymptote

We investigate the high resolution photoassociation spectra of ~(85)Rb_2 molecules in 0~+_u long range state below the(5S_(1/2)+ 5P_(1/2)) asymptote. The ~(85)Rb atomic samples are trapped in a dark magneto–optical trap(MOT) and prepared in the dark state. With the help of trap loss technique, we obtain considerable photoassociation spectroscopy with rovibrational resolution, some of which have never been observed before. The observed spectrum is fitted by a rigid rotation model, and the rotational constants of ultracold ~(85)Rb_2 molecule in long range 0~+_u are obtained for different vibrational states. By applying the Le Roy–Bernstein method, we assign the vibrational quantum numbers and derive C_3 coefficient, which is used to obtain the potential energy curve.     

Surface Corrugation in Rotational and Diffractive Scattering of O2 from LiF （001）

A quantum dynamic calculation on a five-dimensional O2/LiF （001） model system is performed using the multi-configuration time-dependent Hartree method. The obtained results show that the mechanism of rotational and diffractive excitation in details： Comparison with the rotational excited state, the initially non-rotational state is seen to favor the inelastic scattering in the rotational excitation process. The surface corrugation can damp the quantum interferences and produce a greater amount of rotational inelastic scattering at the expense of the elastic process in the rotational excitation process. The diffraction process and the average energy transferred into the rotational and diffractive mode are also discussed.     

Ab initio calculations on the α^3∑u^＋ state properties of dimer ^7Li2

The comparison between single-point energy scanning （SPES） and geometry optimization （OPT） in determining the equilibrium geometry of the α^3∑u^＋ state for ^7Li2 is made at numerous basis sets such as 6-311＋＋G（2df）, cc-PVTZ, 6-311＋＋G（2df, p）, 6-311G（3df,3pd）, 6-311＋＋G（2df,2pd）, D95（3df,3pd）, 6-311＋＋G, DGDZVP, 6-311＋＋G（3df,2pd）, 6-311G（2df,2pd）, D95V＋＋, CEP-121G, 6-311＋＋G（d,p）, 6-311＋＋G（2df, pd） and 6-311＋＋G（3df,3pd） in full active space using a symmetry-adapted-cluster/ symmetry-adapted-cluster configuration-interaction （SAC/SAC=CI） method presented in Gaussian03 program package. The difference of the equilibrium geometries obtained by SPES and by OPT is reported. Analyses show that the results obtained by SPES are more reasonable than those obtained by OPT. We have calculated the complete potential energy curves at those sets over a wide internuclear distance range from about 3.0α0 to 37.0α0, and the conclusion is that the basis set cc-PVTZ is the most suitable one. With the potential obtained at ccopVTZ, the spectroscopic data （Te, De, D0, ωe,ωeХe, αe and Be） are computed and they are 1.006 eV, 338.71 cm^-1, 307.12 cm^-1, 64.88 cm^-1, 3.41 cm^-1, 0.0187 cm^-1 and 0.279 cm^-1, respectively, which are in good agreement with recent measurements. The total 11 vibrational states are found at J=0. Their corresponding vibrational levels and classical turning points are computed and compared with available RKR data, and good agreement is found. One inertial rotation constant （By） and six centrifugal distortion constants （Dr Hv, Lv, My, Nv, and Ov） are calculated. The scattering length is calculated to be -27.138α0, which is in good accord with the experimental data.     

Hyperfine Constants for Low-Lying States in ^137Ba^＋

Relativistic many-body perturbation calculation is applied to calculate the hyperfine constants for the lowlying states 6S1/2, 6P1/2, 6P3/2, 5D3/2, and 5D5/2 in the alkaline earth ion ^137Ba^＋. The zeroth-order hyperfine constants are calculated with Dirac-Fock wave functions, and the finite basis sets of the Dirac-Fock equation are constructed by B splines. With the finite basis sets, the core polarization and the correlation effect are calculated. The final results for magnetic dipole hyperfine a constants are obtained.     

An ab initio investigation of the low-lying electronic states of BeH

Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.     

The analytical potential energy function of flue gas SO2（X1A1）

The equilibrium structure of flue gas SO2 is optimized using the density functional theory （DFT）/B3P86 method and CC-PV5Z basis. The result shows that it has a bent （C2v, X1A1） ground state structure with an angle of 119.1184°. The vibronic frequencies and the force constants are also calculated. Based on the principles of atomic and molecular reaction statics （AMIIS）, the possible electronic states and reasonable dissociation limits for the ground state of SO2 molecule are determined. The potential functions of SO and 02 are fitted by the modified Murrell-Sorbie＋c6 （M-S＋c6） potential function and the fitted parameters, the force constants and the spectroscopic constants are obtained, which are all close to the experimental values. The analytic potential energy function of the SO2 （X1A1） molecule is derived using the many-body expansion theory. The contour liues are constructed, which show the static properties of SO2 （XIA1）, such as the equilibrium structure, the lowest energies, the most possible reaction channel, etc.     

Determination of energy constants for Yb3＋/Er3＋ transfer and upconversion codoped phosphate glass

The energy transfer and cooperation upconversion processes are investigated in Yb3＋/Er3＋ codoped phos- phate glass. Based on the measured curves of output power versus incident power, the laser and spectroscopic parameters of the glass are fitted and analyzed. We focus on the resonant energy transfer constant k from Yb3＋ to Er3＋ as well as the cooperation upconversion coefficient Cup from 4113/2 of Era＋. The fitted k and Cup can give almost the same results for different thicknesses of glass disk with the same dop- ing concentrations. The determination of these parameters is helpful for the development of Yb3＋/Er3＋ codoped laser glass.