Repulsive and bound parts of the interatomic potentials of the lowest singlet electronic energy states of the MeRg complexes (Me = Zn, Cd; Rg = He, Ne, Ar, Kr, Xe)

Laser-induced fluorescence excitation spectra of MeRg (Me = Zn, Cd; Rg = He, Ne, Ar, Kr, Xe) complexes were recorded using the D¹ ← X¹ free ← bound transition. The complexes were produced in their ground state in a free-jet expansion beam and excited with a dye-laser beam directly to the excited state. Analysis of free ← bound unstructured profiles provided a shape of the repulsive part of the D¹-state potentials. Valence ab initio calculations of the ZnRg and CdRg ground- and excited-state potentials and electronic transition dipole moments for the studied transition were performed, taking scalar relativistic and spin-orbit effects into account. Results of the calculations show regularities and correlations in the repulsive branches and bound wells of the X¹- and D¹-state potentials as well as provide information on the bonding character in both electronic energy states. The trends were compared with available experimental results for ZnRg and CdRg as well as for MgRg and HgRg.     

Anisotropic characteristics of a-plane GaN films grown on γ-LiAlO2 (3 0 2) substrates by MOCVD

Single crystalline wurtzite a-plane GaN films were deposited on (3 0 2) LiAlO₂ (LAO) substrates by metal organic chemical vapor deposition (MOCVD). The high resolution X-ray diffraction (HRXRD) results and selected area electron diffraction (SAED) patterns in cross section indicated that the crystallographic orientation between LAO and wurtzite GaN was: [3 0 2]_LAO parallel to , parallel to and [0 1 0]_LAO parallel to [0 0 0 1]_GaN, the mismatches were −4.43%, −2.86% and −0.31%, respectively. When the incident beam parallel (or perpendicular) to the [0 0 0 1] direction of GaN, the FWHM values of ω-scans reached the minimum (or maximum). The a-GaN film was found to have steps along direction and strips coalesced parallel to [0 0 0 1] direction. The PL intensity of the emission peak around 364 nm reduced a lot when the polarization changed from E⊥c to E||c.     

Stochastic inflationary scalar electrodynamics

We stochastically formulate the theory of scalar quantum electrodynamics on a de Sitter background. This reproduces the leading infrared logarithms at each loop order. It also allows one to sum the series of leading infrared logarithms to obtain explicit, nonperturbative results about the late time behavior of the system. One consequence is confirmation of the conjecture by Davis, Dimopoulos, Prokopec and Törnkvist that super-horizon photons acquire mass during inflation. We compute . The scalar stays perturbatively light with . Interestingly, the induced change in the cosmological constant is negative, δΛ ? −0.6551 × 3GH⁴/π.     

Comment on: “Any l-state solutions of the Klein-Gordon equation with the generalized Hulthén potential”

It is shown that the bound l-state solutions of the Klein-Gordon equation for the general scalar and vector Hulthén potentials obtained by Qiang et al. are valid only for q?1 and . We clarify the problem and give the correct solutions when 0<q<1 or q<0. In each case, we derive a transcendental quantization condition for the s-state energy levels.     

On the formulation of D = 11 supergravity and the composite nature of its three-form gauge field

The underlying gauge group structure of the D = 11 Cremmer-Julia-Scherk supergravity becomes manifest when its three-form field A₃ is expressed through a set of one-form gauge fields, , , η_1α, and E^a, ψ^α. These are associated with the generators of the elements of a family of enlarged supersymmetry algebras parametrized by a real number s. We study in detail the composite structure of A₃ extending previous results by D’Auria and Fré, stress the equivalence of the above problem to the trivialization of a standard supersymmetry algebra E^(11|32) cohomology four-cocycle on the enlarged superalgebras, and discuss its possible dynamical consequences. To this aim we consider the properties of the first order supergravity action with a composite A₃ field and find the set of extra gauge symmetries that guarantee that the field theoretical degrees of freedom of the theory remain the same as with a fundamental A₃. The extra gauge symmetries are also present in the so-called rheonomic treatment of the first order D = 11 supergravity action when A₃ is composite. Our considerations on the composite structure of A₃ provide one more application of the idea that there exists an extended superspace coordinates/fields correspondence. They also suggest that there is a possible embedding of D = 11 supergravity into a theory defined on the enlarged superspace .     

Gas phase electronic spectrum of propadienylidene C3H2

The rotationally resolved vibronic bands in the forbidden electronic transition of the cumulene carbene C₃H₂ have been observed in the gas phase by cavity ring down absorption spectroscopy through a supersonic planar plasma with allene as precursor. The band detected in the 16 223 cm⁻¹ region is a result of vibronic interaction and is assigned to a combination of a₁ and b₂ vibrations with a frequency around 2250 cm⁻¹. Another vibronic band near 15 810 cm⁻¹ has an unusual rotational structure because the K_a = 0-1 subband is absent. It is assigned to a combination of a₁ and b₁ vibrations, ∼1850 cm⁻¹, which borrow intensity from the near lying state due to a-type Coriolis coupling. A rotational analysis using a conventional Hamiltonian for an asymmetric top molecule yields molecular constants for the vibrational excited levels of the ùA₂ state, which were used for the determination of the geometry. The stronger transition of C₃H₂, measured in a neon matrix in the 16 161-24 802 cm⁻¹ range, was not detected. The reason for this is a short lifetime of the state, leading to line broadening.     

MRCI studies on the electronic structure of AlN and AlN, and the electron affinity of AlN

Using multireference configuration-interaction methods and double to triple-zeta basis sets with semidiffuse and polarization functions, potential energies and spectroscopic constants for low-lying doublet, and quartet states of AlN⁻ were calculated. has R_e=3.280 bohr and . lies 0.17 eV above the ground state. Using an estimated electron affinity of 2.1 eV for AlN, four states of AlN⁻ are found to be stable, namely , , , and . Comparisons with the isovalent anions BN⁻ (three stable states) and AlP⁻ (seven stable states) are made. Photo-detachment of an electron from the state of AlN⁻ can lead to an accurate determination of the energy difference between the two close-lying lowest states of AlN, and , predicted here to be 0.09 eV apart.     

On the symmetry and structure of the double perovskites Ba2LnRuO6 (Ln=La, Pr and Nd)

The structures of the double perovskites Ba₂LnRuO₆ (Ln=La, Pr and Nd) at room temperature were re-investigated by profile analysis of X-ray diffraction data. It has been shown that neither the triclinic nor the monoclinic P2₁/n space group correctly describes their structures. Ba₂LaRuO₆ is actually rhombohedral, space group , cell parameters a=6.03196(10) Å and α=60.298(2)°. On the other hand, both Ba₂PrRuO₆ and Ba₂NdRuO₆ are found to be cubic, space group , with the cell parameters a=8.48416(6) and 8.47061(5) Å, respectively.     

Quantum mechanics of Klein-Gordon-type fields and quantum cosmology

With a view to address some of the basic problems of quantum cosmology, we formulate the quantum mechanics of the solutions of a Klein-Gordon-type field equation: (∂_t²+D)ψ(t)=0, where and D is a positive-definite operator acting in a Hilbert space . In particular, we determine all the positive-definite inner products on the space of the solutions of such an equation and establish their physical equivalence. This specifies the Hilbert space structure of uniquely. We use a simple realization of the latter to construct the observables of the theory explicitly. The field equation does not fix the choice of a Hamiltonian operator unless it is supplemented by an underlying classical system and a quantization scheme supported by a correspondence principle. In general, there are infinitely many choices for the Hamiltonian each leading to a different notion of time-evolution in . Among these is a particular choice that generates t-translations in and identifies t with time whenever D is t-independent. For a t-dependent D, we show that regardless of the choice of the inner product the t-translations do not correspond to unitary evolutions in , and t cannot be identified with time. We apply these ideas to develop a formulation of quantum cosmology based on the Wheeler-DeWitt equation for a Friedman-Robertson-Walker model coupled to a real scalar field with an arbitrary positive confining potential. In particular, we offer a complete solution of the Hilbert space problem, construct the observables, use a position-like observable to introduce the wave functions of the universe (which differ from the Wheeler-DeWitt fields), reformulate the corresponding quantum theory in terms of the latter, reduce the problem of the identification of time to the determination of a Hamiltonian operator acting in , show that the factor-ordering problem is irrelevant for the kinematics of the quantum theory, and propose a formulation of the dynamics. Our method is based on the central postulates of nonrelativistic quantum mechanics, especially the quest for a genuine probabilistic interpretation and a unitary Schrödinger time-evolution. It generalizes to arbitrary minisuperspace (spatially homogeneous) models and provides a way of unifying the two main approaches to the canonical quantum cosmology based on these models, namely quantization before and after imposing the Hamiltonian constraint.     

The v6 = 1 and v6 = 2 vibrational states of DCF3

The high-resolution infrared spectra of DCF₃ were reinvestigated in the ν₆ fundamental band region near 500 cm⁻¹ and around 1000 cm⁻¹ with the aim to assign and analyze the overtone level of the asymmetric CF₃ bending vibration v₆ = 2.The present paper reports on the first study of both its sublevels (A₁ and E corresponding to l = 0 and ±2, respectively) through the high-resolution analysis of the overtone band and the hot and bands.The well-known “loop method”, applied to and , yielded ground state energy differences Δ(K, J) = E₀(K, J) − E₀(K − 3,J) for the range of K = 6 to 30.In the final fitting of molecular parameters, we used the strategy of fitting all upper state data together with the ground state rotational transitions.This is equivalent to that calculating separately the and coefficients of the K-dependent part of the ground state energy terms from the combination loops.All rotational constants of the ground state up to sextic order could be refined in the calculation.This led to a very accurate determination of C₀ = 0.18924413(25) cm⁻¹, , and also .In the course of analyzing simultaneously the overtone band together with the and ν₆ bands, the original assignment of the fundamental ν₆ band [Bürger et al., J. Mol. Spectrosc. 182 (1997) 34-49] was found to be incompatible with the present one. Assignments of the (k + 1, l₆ = +1)/(k − 1,l₆ = −1) levels had to be interchanged, which changed the value of Cζ₆ = −0.14198768(26) cm⁻¹ and the sign of the combination of constants C − B − Cζ in the v₆ = 1 level to a negative value.     

Equilibrium structure in the presence of internal rotation: A case study of cis-methyl formate

The Born-Oppenheimer (BO) equilibrium molecular structure () of cis-methyl formate has been determined at the CCSD(T) level of electronic structure theory using Gaussian basis sets of at least quadruple-ζ quality and a core correlation correction. The quadratic, cubic and semi-diagonal quartic force field in normal coordinates has also been computed at the MP2 level employing a basis set of triple-ζ quality. A semi-experimental equilibrium structure () has been derived from experimental ground-state rotational constants and the lowest-order rovibrational interaction parameters calculated from the ab initio cubic force field. To determine structures, it is important to start from accurate ground-state rotational constants. Different spectroscopic methods, applicable in the presence of internal rotation and used in the literature to obtain “unperturbed” rotational constants from the analysis and fitting of the spectrum, are reviewed and compared. They are shown to be compatible though their precision may be different. The and structures are in good agreement showing that, in the particular case of cis-methyl formate, the methyl torsion can still be treated as a small-amplitude vibration. The best equilibrium structure obtained for cis-methyl formate is: r(C_m-O) = 1.434 Å, r(O-C_c) = 1.335 Å, r(C_m-H_s) = 1.083 Å, r(C_m-H_a) = 1.087 Å, r(C_c-H) = 1.093 Å, r(CO) = 1.201 Å, ∠(COC) = 114.4°, ∠(CCH_s) = 105.6°, ∠(CCH_a) = 110.2°, ∠(OCH) = 109.6°, ∠(OCO) = 125.5°, and τ(H_aCOC) = 60.3°. The accuracy is believed to be about 0.001 Å for the bond lengths and 0.1° for the angles.     

Asymptotic behavior and Hamiltonian analysis of anti-de Sitter gravity coupled to scalar fields

We examine anti-de Sitter gravity minimally coupled to a self-interacting scalar field in D ? 4 dimensions when the mass of the scalar field is in the range . Here, l is the AdS radius, and is the Breitenlohner-Freedman mass. We show that even though the scalar field generically has a slow fall-off at infinity which back reacts on the metric so as to modify its standard asymptotic behavior, one can still formulate asymptotic conditions (i) that are anti-de Sitter invariant; and (ii) that allows the construction of well-defined and finite Hamiltonian generators for all elements of the anti-de Sitter algebra. This requires imposing a functional relationship on the coefficients a, b that control the two independent terms in the asymptotic expansion of the scalar field. The anti-de Sitter charges are found to involve a scalar field contribution. Subtleties associated with the self-interactions of the scalar field as well as its gravitational back reaction, not discussed in previous treatments, are explicitly analyzed. In particular, it is shown that the fields develop extra logarithmic branches for specific values of the scalar field mass (in addition to the known logarithmic branch at the B-F bound).     

Sub-Doppler high-resolution excitation spectroscopy of the S1 ← S0 transition of dibenzofuran

Rotationally resolved ultrahigh-resolution fluorescence excitation spectra of the S₁ ← S₀ transition of dibenzofuran have been observed using the technique of crossing a collimated molecular beam and the single-mode UV laser beam. 3291 rotational lines of the band and 3047 rotational lines of the band have been assigned. The band has been found to be a b-type transition, in which the transition moment is along the twofold symmetry axis of this molecule, and only the ΔK_a = ± 1 transitions were observed. The excited state is identified to be the S₁¹A₁(ππ^∗) state. In contrast with this, the band has been found to be an a-type transition in which the transition moment is along the long axis in plane. It indicates that the intensity of this vibronic band arises from vibronic coupling with the S₂¹B₂(ππ^∗) state. We determined the accurate rotational constants and the molecule have been shown to be planar both in the ground and excited states.