Variation of electronic transition moment versus internuclear distance for NO (A~2∑→X~2Ⅱ) transition

Two-photon laser-induced fluorescence spectrum (TP-LIF) of NO is obtained with a Nd:YAG pumped optical parametric generator and amplifier as radiation source. Spectral intensity distribution shows that the electronic transition moment for NO (A2∑→ X2Ⅱ) transition varies significantly with inter-nuclear distance. The variation relationship of the electronic transition moment versus inter-nuclear distance is deduced with polyminal fit procedure. The spontaneous radiative coefficients for NO(A2∑→ X2Ⅱ) transition from v'= 0,1 are obtained by combing this transition moment variation with the measurements of spontaneous radiative lifetime.     

Resonance-enhanced multiphoton ionization of NO via X~2II-A~2Σ transition

The resonance-enhanced multiphoton ionization (REMPI) spectrum of NO has been obtained in the range of 420 - 480 nm with a Nd:YAG pumped optical parametric generator and amplifier. The spectral lines can be attributed to NO X2II(v=0,1)-A2(v' = 0,1) transitions. In this wavelength range, NO molecules are ionized via the resonant intermediate state A2E+ and by a (2 + 2) REMPI process. The dependence of ion signals on laser intensity and gas pressure is discussed. The variation of the ionization signal versus laser intensity is near quartic. This is in good agreement with theory.     

Electromagnetic transition properties of→Nγ in a hypercentral scheme

The electromagnetic transition properties of the decuplet to octet baryon (→ Nγ) is studied within the framework of a hypercentral quark model.The confinement potential is assumed as a hypercentral coloumb plus linear potential.The transition magnetic moment and transition amplitude f M 1 for the → Nγ are in agreement with other theoretical predictions.The present result of the radiative decay width is found to be in excellent agreement with the experimental values reported by the particle data group over other theoretical model predictions.     

Electromagnetic transition properties of Δ→Nγ in a hypercentral scheme

The electromagnetic transition properties of the decuplet to octet baryon (Δ→Nγ) is studied within the framework of a hypercentral quark model. The confinement potential is assumed as a hypercentral coloumb plus linear potential. The transition magnetic moment and transition amplitude f_M1 for the Δ→Nγ are in agreement with other theoretical predictions. The present result of the radiative decay width is found to be in excellent agreement with the experimental values reported by the particle data group over other theoretical model predictions.     

Low-lying electronic states of aluminum monoiodide

High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference configuration interaction plus Davidson correction(MRCI+Q) method. The core-valence correlation(CV) and spin–orbit coupling(SOC) effect are considered. The adiabatic potential energy curves(PECs) of a total of 13 Λ–S states and 24 ? states are computed. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. The interactions between the Λ–S states are analyzed with the aid of the spin–orbit matrix elements. Finally, the transition properties including transition dipole moment(TDM),Frank–Condon factors(FCF) and radiative lifetime are obtained based on the computed PEC. Our study sheds light on the electronic structure and spectroscopy of low-lying electronic states of the AlI molecule.     

An Accurate Calculation of Potential Energy Curves and Transition Dipole Moment for Low-Lying Electronic States of CO

In this paper, potential energy curves for the X 1 Σ+ , a3 Π, a′3 Σ+ , d3 , A1 Π and I 1 Σ states of CO have been calculated using complete active space self-consistent field and multi-reference configuration interaction methods. The calculations have been performed at 108 nuclear separations from 0.7 to 4.0 A by the aug-cc-PV5Z basis set. Spectroscopic constants for the six low-lying electronic states are found in good agreement with experimental data. The vibrational states of the X1Σ+ and A1Π states are also calculated, which are reliable and accurate by comparison with the experimental data and the other theoretical values. The transition dipole moment (TDM) shows that the TDM of the two states (X1Σ + A1Π) are reduced strongly with increase of bond length.     

ab initio Studies on Molecular Conductor (BEDSe-TTF)2[Fe(CN)5NO]

In this paper the ab initio study using pseudopotential plane wave method with the local spin density functional approximation is presented for the molecular conductor (BEDSe-TTF)2[Fe(CN)5NO]. The mean electronic density distributions are obtained, and we find that the extended π orbital of the selenium does not affect the properties of material as assumed in other papers and the “side-by-side“ type S...S interaction is the primary interaction between donors. From band structure calculations we analyze the influence of the NO groups on the electronic structure and magnetic properties of molecule. It is shown that the itinerant electrons important to electronic properties in these types of hybrids are delocalized electrons contributed by NO groups, instead of by the 3d electrons of Fe. Additionally, we have found that the localized magnetic moment is also contributed by the NO groups in this molecular conductor. From total energy calculations the molecular structure with the lowest energy is found due to the interaction between split spins, and the particular positions of the NO groups are obtained.     

A method based on magnetic moment measurement to identify the structural transition of quenched Fe1-xGax（x=0.15-0.30） alloys

A method based on the measurement of Fe average atomic magnetic moment to identify the structural transition caused by the increase of Ga content in quenched Fe 1-x Ga x alloys (0.15 ≤ x ≤ 0.30) is proposed.The quenched Fe 1-x Ga x alloys show a change of the Fe average atomic magnetic moment from 2.25μ B to 1.78μ B and then to 1.58μ B,which corresponds to the structural transition from A2 to D0 3 and then to B2.The relationship between the structure and the magnetostriction is clarified,and the maximum magnetostriction appears in the A2 phase.The variation tendency of the magnetostriction is well characterized,which also reflects the structural transition.     

Strain-induced insulator–metal transition in ferroelectric BaTiO_3(001) surface:First-principles study

The electronic properties of TiO_2-terminated BaTiO_3(001) surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator–metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO_3(001) surface.     

Multireference calculation of lifetime of A~2Π_u state in nitrogen-molecule cation

This paper utilizes multireference configuration interaction theory to calculate the lifetime of A2Πu state for nitrogen molecular ion N+2.It obtains the transition moment function for A2Πu→X2Σ+ g,Franck-Condon factors between vibrational levels of the two states.The calculated lifetimes are 16.81,14.62,13.10,12.18,11.40,and 11.64 μs forv'= 0,1,2,3,4,5 vibrational levels of A2Πu state,respectively,which are in excellent agreement with available experimental values.     

Resonance-enhanced multi-photon ionization spectrum of NO in 575-680 nm wavelength region

The multi-photon ionization spectrum of NO in the wavelength region of 575-680 nm is obtained with an optical parameter generator and amplifier (OPG/OPA) pumped by a picosecond Nd:YAG laser as radiation source. The banded structure of the spectrum indicates that NO molecule is ionized in resonant manner and the peaks of the spectrum are assigned to the transition of NO molecule from the ground electronic state to A2∑(v' = 0,1,2,3), E2∑(v' = 0,1,2), F2Δ(v' = 0,1,2,3) and H2∑(v' = 0,1,2) intermediate resonant ones. The molecule constants about NO (A2∑, E2∑, F2Δ, H2∑) states are calculated from the center wavelength of the spectrum. It is also found that owing to the special electron configuration of NO, this molecule does not follow the normal transition selection rule of the diatomic molecule during the multi-photon process.     

QUANTUM EFFICIENCY AND MULTIPHONON NONRADIATIVE TRANSITION OF Er3+ IONS IN FLUORIDE GLASS

Optical absorption, emission and excitation spectra, lifetimes of ⁴S_3/2 state and ⁴F_9/2 state from 10K to 500K, and Raman spectra were measured for Er³⁺ ions in fluoride glass. The radiative transition probabilities were calculated on the basis of Judd-Ofelt theory. The nonradiative transition probabilities and the quantum efficiencies were determined by calculating the difference between the measured lifetimes and the calculated radiative transition probabilities. The temperature dependence of nonradiative transition provavility was investigated using the Huang-Rhys theory of multiphonon relaxation , in which two kinds of phonons as well as the parameter s were taken into consideration. A fairly good agreement of the theoretical calculation with the experimental results has been obtained. The value of s is estimated and the effect of s is discussed.     

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

The potential energy curves(PECs) of 14 Λ–S states for magnesium chloride(Mg Cl) have been calculated by using multi-reference configuration interaction method with Davidson correction(MRCI + Q). The core-valence correlation(CV), scalar relativistic effect, and spin–orbit coupling(SOC) effect are considered in the electronic structure computations.The spectroscopic constants of X~2Σ~+ and A ~2Π states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments(PDMs) of Λ–S states and the spinorbit(SO) matrix elements between Λ–S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit–Pauli operator, which makes the 14Λ–S states split into 30 ? states, and leads to a double-well potential of the ? =(3)1/2 state. The energy splitting for the A2Π is calculated to be 53.61 cm~(-1) and in good agreement with the experimental result 54.47 cm~(-1). The transition dipole moments(TDMs), Franck–Condon factors(FCFs), and the corresponding radiative lifetimes of the selected transitions from excited ? states to the ground state X~2Σ + 1/2 have been reported. The computed radiative lifetimes τν of low-lying excites ? states are all on the order of 10 ns. Finally, the feasibility of laser cooling of Mg Cl molecule has been analyzed.     

Configuration interaction study on low-lying states of AlCl molecule

High-level ab initio calculations of the Λ–S states for aluminum monoiodide(Al Cl) molecule are performed by utilizing the explicitly correlated multireference configuration interaction(MRCI-F12) method. The Davidson correction and scalar relativistic correction are investigated in the calculations. Based on the calculation by the MRCI-F12 method, the spin–orbit coupling(SOC) effect is investigated with the state-interacting technique. The adiabatic potential energy curves(PECs) of the 13 Λ–S states and 24 Ω states are calculated. The spectroscopic constants of bound states are determined,which are in accordance with the results of the available experimental and theoretical studies. Finally, the transition properties of 0~+(2)–X0~+, 1(1)–X0~+, and 1(2)–X0~+ transitions are predicted, including the transition dipole moments(TDMs),Franck–Condon factors(FCFs), and the spontaneous radiative lifetimes.     

Theoretical Calculations of Opacity for Non-Local-Thermodynamic-Equilibrium Plasmas

A method is presented to calculate the spectral-resolved opacity for non-local-thermodynamic-equilibrium plasmas. With the present method, the configuration population is obtained by solving the rate equations within the framework of configuration-averaged approximation in which the cross sections are calculated based on the first-order perturbation theory. The transition properties are calculated by using the unresolved transition array model. As the illustration, the frequency-dependent opacities of AI and Au plasmas are calculated and compared with the simulation results of the super configuration collisional radiative code. General agreements are obtained and there are some discrepancies for opacity of high-Z elements.     

Structure and phase transition of a two-dimensional dusty plasma

The structure and phase transition of a two-dimensional (2D) dusty plasma have been investigated in detail by molecular dynamics simulation. Pair correlation function, static structure factor, mean square displacement, and bond angle correlation function have been calculated to characterize the structural properties. The variation of internal energy, shear modulus, particle trajectories and structural properties with temperature has been monitored to study the phase transition of the 2D dusty plasma system. The simulation results are in favour of a two-step continuous transition for this kind of plasma.     

MRCI+Q study of the low-lying electronic states of CdF including spin-orbit coupling

Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electronic states of the molecule have not been well studied. In this paper, high accurate ab initio calculations on the Cd F molecule have been performed at the multi-reference configuration interaction level including Davidson correction(MRCI + Q). Adiabatic potential energy curves(PECs) of the 14 low-lying Λ–S states correlating with the two lowest dissociation limits Cd(~1S_g) + F(~2P_u) and Cd(~3P_u) + F(~2P_u) have been constructed. For the bound Λ–S and ? states, the dominant electronic configurations and spectroscopic constants are obtained,and the calculated spectroscopic constants of bound states are consistent with previous experimental results. The dipole moments(DMs) of 2 Σ+ and 2Π are determined, and the spin–orbit(SO) matrix elements between each pair of X2Σ+, 22Σ+, 12Π, and 22Π are obtained. The results indicate that the sudden changes of DMs and SO matrix elements arise from the variation of the electronic configurations around the avoided crossing region. Moreover,the Franck–Condon factors(FCFs), the transition dipole moments(TDMs), and radiative lifetimes of low-lying states-the ground state X2Σ+are determined. Finally, the transitional properties of 22Π–X2Σ+and 22Σ+–X2Σ+are studied. Based on our computed spectroscopic information of Cd F, the feasibility and challenge for laser cooling of Cd F molecule are discussed.     

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.     

Spontaneous emission from an atom in a photonic crystal with two coherent bands

The dynamic and the radiative properties of an excited three-level atom embedded in an anisotropic photonic crystal with two coherent bands are investigated.The relative position of the atom in a Wigner-Seitz cell is described with a position-dependent parameter θ(r0),which is used as the coherent parameter for the two bands.The result shows that the dynamic properties of the atomic system are not only determined by atomic transition frequencies,but also affected by the gap width and the coherence of the two bands.In addition,the spontaneous emission spectrum of the atomic transition in free space is discussed.The center and the intensity of the spectrum can be obviously manipulated via the coherent parameter.     

Resonance-enhanced multi-photon ionization spectrum of NO in 575-680 nm wavelength region

The multi-photon ionization spectrum of NO in the wavelength region of 575-680 nm is obtained with an optical parameter generator and amplifier (OPG/OPA) pumped by a picosecond Nd:YAG laser as radiation source. The banded structure of the spectrum indicates that NO molecule is ionized in resonant manner and the peaks of the spectrum are assigned to the transition of NO molecule from the ground electronic state to A2∑ (v′ = 0, 1, 2, 3), E2∑(v′ = 0, 1, 2), F2△ (v′ = 0, 1, 2, 3) and H2∑ (v′ = 0, 1, 2) intermediate resonant ones. The molecule constants about NO (A2∑, E2∑, F2△, H2∑) states are calculated from the center wavelength of the spectrum. It is also found that owing to the special electron configuration of NO, this molecule does not follow the normal transition selection rule of the diatomic molecule during the multi-photon process.