The 313 nm band system of SeO2. Part 1: vibrational structure

A part of the 313 nm band system of SeO₂ near its origin has been recorded in the gas phase by laser-excitation spectroscopy. The spectrum was recorded with a sample containing the various isotopes of selenium in their natural abundance. The vapour was formed by heating the solid to 320 °C and then cooled in a free-jet expansion. The spectrum obtained is consequently much better resolved than any recorded previously. The vibrational assignments made by King and McLean [J. Mol. Spectrosc. 51 (1974) 363] have been largely confirmed. Some corrections, notably of the v₀⁰ band, and some extensions of the vibrational assignments have allowed the determination of the vibrational parameters for the symmetric stretching (ν₁) and bending (ν₂) vibrations for both the upper and lower electronic states. The first vibrational intervals obtained are as follows:

     

The 313 nm band system of SeO2. Part 2: rotational structure

Rotational analyses of the first four bands in the ν₁ progression of the transition of SeO₂ at 312.7 nm are reported. The gas phase sample, which contained selenium isotopes in natural abundance, was formed in a free jet expansion from a heated nozzle source. The rotational constants for the state show a rather erratic dependence on v₁^′, consistent with the identification of small, local perturbations in the rotational structure. The A-rotational constant shows a particularly irregular dependence on v₁^′. The r₀ structure was therefore determined from the B and C values of ⁸⁰SeO₂ to be:

     

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.     

Electronic structure of (0 0 1) AlN/GaN quantum wells by means of a spsd empirical tight-binding Hamiltonian

We have studied the electronic band structure of (0 0 1) AlN/GaN quantum wells by means of a sp³s^∗d⁵ empirical tight-binding Hamiltonian with nearest-neighbor interactions, including spin-orbit coupling and the effects of strain together with the surface Green function matching method. We have analyzed quantum wells with a thickness in the range 2 ? n ? 50, n being the number of principal layers of GaN in the well region. Results are presented for the point and the direction of the 2D Brillouin zone. The orbital character and the spatial localization of the different states have been also studied.     

Optical properties of Tl3SbS3 acousto-optic crystals

Optical properties of acousto-optical material Tl₃SbS₃ were investigated at the fundamental absorption edge. The basic (n = 1) and excited (n = 2, 3) exciton states were obtained from the λ-modulated reflection spectra for polarizations E⊥c at 10 K. Taking into account the spatial dispersion we determined the parameters of excitons by calculating the spectra shapes of λ-modulated reflection of line n = 1 and estimated values of the zone-translation masse and the reduced effective masse of excitons, the effective masse of electrons , heavy and light holes.