Ab initio study of the spectroscopy of the XΠ electronic ground states of CNO and NCO

The X²Π electronic ground states of NCO and CNO have been investigated by complete ab initio methods. The dependence of the Renner-Teller parameters, ? and , on the ab initio method and on the basis set have been studied. These parameters have also been compared to experimental data for NCO. The potential energy surfaces of the X²Π state have been determined by the MRCI method and the cc-pVQZ basis set for NCO and CNO. The rovibronic levels of both isomers have been calculated variationally up to approximatively 4000 cm⁻¹ for J ? 5/2 and K ? 2, with the inclusion of the geometry dependence of the spin-orbit coupling. The agreement with experimental data obtained for NCO is remarkable. A similar accuracy for the ab initio rovibronic levels of CNO is expected since no experimental data exists for this isomer.     

Fourier Transform Emission Spectroscopy of the FΣ-XΣ System of RuN

Emission spectra of RuN have been recorded at high resolution in the region 12 000-35 000 cm⁻¹ using a Fourier transform spectrometer. The molecules were excited in a ruthenium hollow cathode lamp in the presence of about 2.5 Torr of Ne and 5 m Torr of N₂. New bands with origins near 17 758.1, 18 866.4, 19 800.4 and 20 721.5 cm⁻¹ have been assigned as the 0-1, 0-0, 1-0, and 2-0 bands of a new ²Σ⁺-²Σ⁺ system with the lower state as the ground state. This transition has been labeled as F²Σ⁺-X²Σ⁺, with the F²Σ⁺ state arising from the 1σ²2σ²1π⁴1δ⁴4σ¹ configuration. A rotational analysis of these bands has been carried out and spectroscopic constants have been extracted. The principal equilibrium constants for the ground state of RuN are ΔG(1/2)″=1108.3235(22) cm⁻¹, B_e″=0.5545023(42) cm⁻¹, α_e″=0.0034468(57) cm⁻¹, r_e″=1.5714269(60) Å, while the equilibrium constants for the excited state are ω_e′=946.8471(40) cm⁻¹, ω_ex_e′=6.4229(14) cm⁻¹, B_e′=0.50085(21) cm⁻¹, α_e′=0.00375(10) cm⁻¹, r_e′=1.65345(34) Å. This transition is analogous to the E²Σ⁺-X²Σ⁺ system of RhC (W. J. Balfour et al., J. Mol. Spectrosc.198, 393 (1999)).     

Measurement of the branching ratios for the decays J/ψ → ϱπ and J/ψ → γη′

Decays of the J/ψ (3.1) resonance into final states with two charged hadrons and two photons are investigated. Branching ratios for the decays J/ψ → ?π and J/ψ → γη′ are determined to be

$\text{Г(J/ψ → pφ)}\text{Г(J/ψ → all)}\text{= (1.0± 0.2) ·10}{}^{\mathrm{?2}}\text{,}\text{Г(J/ψ → γη′)}\text{ГJ/ψ → all)}\text{= (2.0± 0.7) ·}{}^{\mathrm{?3}}$

Upper limits for the same decay modes of ψ′ (3.7) are also determined.     

High-resolution Fourier transform emission spectroscopy of the AΠ-XΣ system of GeSe

Natural germanium and selenium consist of, respectively, five and six stable isotopes. Several of these isotopes have considerable abundances and one should expect to observe the bands of at least six isotopic variants of germanium monoselenide (GeSe). In this paper, for the first time, the results of the high-resolution electronic spectrum of the main transition A¹Π-X¹Σ⁺ of the specific isotopomer ⁷⁴Ge⁸⁰Se, excited in a microwave discharge and recorded in the 33 500-26 000 cm⁻¹ region using a Fourier transform spectrometer, is discussed. From the rotational analysis of 25 bands involving v″ = 0-12 and v′ = 0-7, accurate vibrational and rotational constants of the A¹Π state are determined. The present study has revealed perturbations in the v′ = 6 and 7 levels of the A¹Π state.     

Fourier transform spectroscopy of chemiluminescence from the AΠ-XΣ system of SrO

The A^′1Π-X¹Σ⁺ near infrared system of strontium oxide (SrO) was observed at high spectral resolution by measuring the chemiluminescence from a Broida flow reactor using a Fourier transform spectrometer. In total, 32 bands from , , were measured within the spectral region at a resolution of . Vibrational levels of the upper state were observed up to v_A^′=4, and more than 5600 rotational lines were assigned. Incorporating previously published high resolution data for the A¹Σ⁺-X¹Σ⁺ system, a global fit to both data sets yields improved Dunham constants for the ground state and for the lower vibrational levels (v_A^′=0, 1, and 2) of the A^′1Π state. Because perturbations arising from interactions with the b³Σ⁺ and A¹Σ⁺ states affect the higher vibrational levels of the A^′1Π state more strongly, levels v_A^′=3 and 4 were represented by effective band constants in the fits. RKR potentials for the X¹Σ⁺,A^′1Π, and b³Σ⁺ states have been generated utilizing all the available data, Franck-Condon factors have been calculated for the A^′1Π-X¹Σ⁺ system, and A^′1Π∼b³Σ⁺ and A^′1Π∼A¹Σ⁺ perturbations are discussed.     

Application of the vector ε and ρ extrapolation methods in the acceleration of the Richardson-Lucy algorithm

The vector ε and ρ extrapolation methods are applied in accelerating the convergence of the Richardson-Lucy (R-L) algorithm and its damped version. The theory and implementation are discussed in detail, and relevant numerical results are given, including the cases of noise-free images and images corrupted by the Poisson noise. The results show that the vector ε and ρ extrapolations of 9 orders can speed the convergence quite efficiently, and the ρ(9) method is more powerful than the ε(9) method for noisy degraded images. The extra computation burden due to the extrapolation is limited, and is well paid back by the accelerated convergence. The performances of these two methods are compared with the famous automatic acceleration method. For noise-free degraded images, the vector ε(9) and ρ(9) methods are more stable than the automatic method. For noisy degraded images, the damped R-L algorithm accelerated by vector ρ(9) or automatic methods is more powerful, and the instability of the automatic method is restrained by the damping strategy. We explain the instability of the method in accelerating the normal R-L algorithm by the numerical noise due to its frequent applications in the run.     

An ab Initio Study of the ÃΠ State and the ÃΠ←X?Σ Electronic Transition of MgNC

We use the RENNER program system (see, for example, P. Jensen, G. Osmann, and P. R. Bunker, in “Computational Molecular Spectroscopy” (P. Jensen and P. R. Bunker, Eds.), Wiley, Chichester, 2000, and references therein) to make a detailed calculation of the rovibronic energies in the first excited electronic state, òΠ, of the MgNC radical. This calculation is based on ab initio data (supplemented here with points for larger bending displacements from linearity) calculated at the level of MR-SDCI(+Q)/[TZ3P+f(Mg), aug-cc-pVQZ (N and C)] by T. E. Odaka, T. Taketsugu, T. Hirano, and U. Nagashima (J. Chem. Phys.115, 1349-1354 (2001)). These authors employed ab initio derived spectroscopic constants to calculate vibronic energies using perturbation expressions (J. T. Hougen and J. P. Jesson, J. Chem. Phys.38, 1524-1525 (1963)), and their results suggested that an observed vibronic band belonging to the òΠ←X?²Σ⁺ electronic transition (R. R. Wright and T. A. Miller, J. Mol. Spectrosc.194, 219-228 (1999)) should be reassigned. The present work confirms this conclusion, which is further substantiated by the rotational structures calculated in the vibronic states and by Franck-Condon theory predicting relative intensities.     

Rotationally Resolved LIF Spectra of the AΣ-XΠr Transition of Jet-Cooled GeCl

The A²Σ⁺-X²Π_r band system of ⁷⁴Ge³⁵Cl has been rotationally resolved for the first time using isotopically enriched ⁷⁴GeCl₄ as the precursor in a pulsed discharge jet experiment. The previous vibrational analysis of W. J. Balfour and K. S. Chandrasekhar (1986, J. Phys. B19, L187-L191) has been verified from the observed isotopic splittings of both the chlorine and germanium isotopomers. The ²Π_1/2 components of three vibronic bands have been rotationally analyzed leading to revised values for the ground state rotational constant B″₀=0.154165(35) cm⁻¹ and the lambda-doubling constant p″₀=6.560(97)×10⁻³ cm⁻¹. We have experimentally determined the value of B′_e=0.118710(24) cm⁻¹ for the A²Σ⁺ state leading to an excited state equilibrium bond length of 2.44581(25) Å.     

Laser spectroscopy of VS: hyperfine and rotational structure of the CΣ-XΣ transition

The (0,0) and (0,1) bands of the C⁴Σ⁻-X⁴Σ⁻ electronic transition of VS (near 809 and 846 nm, respectively) have been recorded at high resolution by laser-induced fluorescence, following the reaction of laser-ablated vanadium atoms with CS₂ under supersonic free-jet conditions. A least squares fit to the resolved hyperfine components of the rotational lines gives the rotational constants and bond lengths as C⁴Σ⁻: , ; X⁴Σ⁻: , . The electron spin parameters for the two states show that there are some similarities between the states of VS and those of VO, but the hyperfine parameters show that the compositions of the partly filled molecular orbitals are by no means the same. The ground state Fermi contact parameter of VS, b(X⁴Σ⁻), is only 58% of that of the ground state of VO, which implies that the σ orbital of the ground σδ² electron configuration has less than 50% vanadium 4s character. Similarly, the excited state Fermi contact parameter, b(C⁴Σ⁻), is very much smaller than that of VO. No local rotational perturbations have been found in the C⁴Σ⁻ state of VS, though an internal hyperfine perturbation between the F₂ and F₃ electron components at low N confuses the hyperfine structure and induces some forbidden (ΔJ=±2) rotational branches.     

Shell Model description of the ββ decay of Xe

We study in this Letter the double beta decay of ¹³⁶Xe with emission of two neutrinos which has been recently measured by the EXO-200 Collaboration. We use the same shell model framework, valence space, and effective interaction that we have already employed in our calculation of the nuclear matrix element (NME) of its neutrinoless double beta decay. Using the quenching factor of the Gamow–Teller operator which is needed to reproduce the very recent high resolution ¹³⁶Xe (³He, t) ¹³⁶Cs data, we obtain a nuclear matrix element M^2ν=0.025 MeV⁻¹${\mathrm{M}}^{2\nu }=0.025{\text{MeV}}^{-1}$ compared with the experimental value M^2ν=0.019(2) MeV⁻¹${\mathrm{M}}^{2\nu }=0.019(2){\text{MeV}}^{-1}$.     

Intracavity laser absorption spectroscopy of AuO: Identification of the BΣ-XΠ3/2 transition

The visible electronic spectrum of AuO has been recorded at rotational resolution using intracavity laser absorption spectroscopy. Six vibrational bandheads have been identified, and three of the bands have been analyzed and assigned as bands of a newly identified B²Σ⁻-X²Π_3/2 transition of AuO. The molecular parameters for the newly identified B²Σ⁻ state are presented.     

Pair production of the heavy leptons associated with a gauge boson γ or Z at the ILC

The T-odd leptons are the typical particles predicted by the littlest Higgs model with T-parity (LHT model) and the observation of these particles might be regarded as the direct evidence of the LHT model. In this paper, we investigate the production of a pair of T-odd leptons associated with a gauge boson V (γ or Z  ) at the international linear e⁺e⁻$e^{+}{e}^{-}$ collider (ILC). The numerical results show that the possible signals of the T-odd leptons may be detected in the future ILC experiments.     

Fourier transform spectral study of BΣ-XΣ system of AlO

The spectrum of B²Σ⁺-X²Σ⁺ system of AlO has been recorded on BOMEM DA8 Fourier transform spectrometer at an apodized resolution of 0.05 cm⁻¹. Nineteen bands of the Δv = 1, 0, −1, and −2 sequences of this band system have been analyzed for the rotational structure. Out of which seven bands, viz. 3-2, 4-3, 2-3, 3-4, 4-5, 5-6 and 6-7 have been analyzed for the first time. The rotational lines of these 19 bands along with 20 earlier analyzed bands, a total of 7200 lines, have been fitted in a simultaneous least squares fit. The study has resulted in determining more precise vibrational and rotational constants of the two states. Because of the high resolution employed it became necessary to invoke H₀ and H₁ coefficients, and a fifth order term to explain the anomalous spin-doubling observed in the v″ = 5, 6 and 7 levels of the X²Σ⁺ state.     

The Near-Infrared YΣ-XΠ Transition of CuSe

The near-infrared Y²Σ⁺-X²Π transition of the diatomic molecule CuSe was observed for the first time. A King-type carbon tube furnace was used to produce the gas phase of the CuSe molecules. The Fourier transform spectrometer associated with the National Solar Observatory, Kitt Peak, Arizona was used to record the molecular emission spectrum in the region 9850-12 400 cm⁻¹. A vibronic analysis and comparisons of the spin-orbit constant and the ²Σ⁺ transition energy to those for related isovalent molecules are presented.     

Magnetocaloric properties of the spin-S (S ≥ 1) Ising model on a honeycomb lattice

Using effective field theory, we have investigated magnetocaloric features of the spin-S Ising model for some spin values $S=1,3/2,2,5/2,3$ and 7/2 on a honeycomb lattice. Effects of the external magnetic field on the isothermal entropy change, its half-width and also cooling capacity have been determined and discussed in detail. The numerical results show that the isothermal entropy change decreases whereas its half-width and cooling capacity tends to increase when the spin magnitude of the system is increased starting from $S=1$ to 7/2 for a fixed value of the external field. Finally, we have also performed some calculations to check the applicability of magnetocaloric scaling procedure for the present system. It is found that the rescaled numerical data collapse onto the same universal curve for all considered values of spin component S.     

Effect of carbon nanotubes chirality on the E–C photo-isomerization switching behavior in moelcular device

Applying nonequilibrium Green's function formalism in combination with the first-principles density functional theory, we investigate the electronic transport properties of optical molecular switch based on the fulgide molecule with two different single-walled carbon nanotube (SWCNT) electrodes. The molecule that comprises the switch can convert between E isomer and C isomer by ultraviolet or visible irradiation. Theoretical results show that these two isomers exhibit very different conductance properties both in armchair and zigzag junction, which can realize the on and off states of the molecular switch. Meantime, the chirality of the SWCNT electrodes strongly affects the switching characteristics of the molecular junctions, which is useful for the design of functional molecular devices.     

Ab initio calculation of neutral and singly charged Mgn (n?11) clusters

Under generalized gradient approximation (GGA), geometrical structure, size dependence of stability and electronic properties of neutral Mg_n, singly charged cationic Mg_n⁺ and singly charged anionic Mg_n⁻ clusters consisting of up to 11 atoms have been studied systematically by ab initio method within the norm-conserving pseudopotentials. In addition to the electronic shell effects, the “closed” geometrical structure can also enhance the stability of the clusters. The enhanced stability for the cationic cluster resulted from the removal of an antibonding electron is larger than that for the anionic cluster by promoting an extra electron to occupy a bonding orbital. The density of states (DOS) shows the increase in interaction between valence and unoccupied states leads to an increase in s-p hybridization.     

Experimental studies on the Kβ/Kα intensity ratio of Zn at different thickness and pressure

Kβ/Kα intensity ratios of Zn were measured at a photon excitation energy of using a high-resolution Si(Li) detector for several thickness at different pressure. Present results were compared with theoretical data and other experimental values. The results were in good agreement theoretical values based on Hartree-Fock theory.