Optical absorption spectra and energy levels of Er3+ ions in glassy lithium tetraborate matrix

The optical absorption spectra of Er:Li₂B₄O₇ glasses are studied in the range 200–800 nm. The lines corresponding to the direct f-f parity-forbidden intraconfigurational transitions from the ground ⁴ I _15/2 state to the levels of the excited ⁴ F _9/2, ⁴ S _3/2, ² H _9/2, ² H _11/2, ⁴ F _7/2, ⁴ F _5/2, ⁴ F _3/2, ² H _9/2, ⁴ G _11/2, ⁴ D _3/2, ⁴ D _1/2, and ² D _3/2 states are found.     

High-resolution Fourier spectroscopy of 14N2 and 15N2 infrared emission spectrum: Analysis of the B′3Σu−-B3Πg system

The rotational analysis of some bands of the B′³Σ_u^?-B³Π_g system of nitrogen (¹⁴N₂ and ¹⁵N₂) excited in a microwave discharge and recorded under high resolution with a Fourier transform interferometer allowed the determination of molecular constants for the v = 0, 1, 2 levels in the B′³Σ_u^? state. Main equilibrium constants of the B′³Σ_u^? state for ¹⁴N₂ and ¹⁵N₂ are (in cm^?1) T_e = 5789.2178 (relative to B³Π_g (v = 0); ω_e = 1516.6239; ω_ex_e = 11.9721; B_e = 1.473 098; α_B = 0.01 664; ω_eⁱ = 1465.3549; ω_ex_eⁱ = 11.1783; B_eⁱ = 1.375 209; α_Bⁱ = 0.01 505.     

Observation of the c3Πu-X1Σg+ intersystem transition in the absorption spectrum of P2

The observation of the c³Π_u-X¹Σ_g⁺ intersystem transition of P₂ is reported. The 6-0 band of the system was identified on high resolution absorption plates teken on the NRC 10-m vacuum spectrograph at Ottawa. A rotational analysis of the band is given together with that of the adjacent 5-0 band of the C¹Σ_u⁺-X¹Σ_g⁺ system, the upper level of which is involved in a mutual perturbation with the c³Π_u, v = 6 level. The interaction parameters for the perturbation are derived. It is proposed that the appearance of the 6-0 band of the c³Π_u-X¹Σ_g⁺ transition is due to intensity borrowing from the strong, allowed C¹Σ_u⁺-X¹Σ_g⁺ system. Accurate values for the energies of the c³Π_u, b³Π_g, and a³Σ_u⁺ states relative to the ground state are given. The analysis of two other bands, 2-0 and 7-0, of the C¹Σ_u⁺-X¹Σ_g⁺ system whose upper levels likewise interact strongly with the c³Π_u state are also given.     

Measurements of theg J -factors of12C in the3 P 1 and3 P 2 states

Using the atomic beam magnetic resonance method the Zeeman interactions of¹²C in the³ P ₁ and³ P ₂ states at magnetic fields of about 3.4 kOe have been measured. The measured quantities areg _J (³ P ₁)?g_J(³ P ₂)=15.4(1.0)·10^?6 g _J (³ P ₂)=1.5010616 (50), from which the following value for g_J(³P₁) can be calculated:g _J (³ P ₁)=1.5010770 (50). The experimental results are in moderate agreement with theoretical calculations.     

Optical-Optical Double Resonance Spectroscopy of the 1g(P1)-AΠ (1u)-XΣg Transition of I2

Optical-optical double resonance spectroscopy was used to study the 1_g(³P₁) ion-pair state of I₂ correlating to I⁻(¹S)+I⁺³P₁) at the dissociation limit. We gained access to the 1_g(³P₁) state though the A³Π (1_u) state in the (1+1) photon-excitation scheme. The pump laser excited the A³Π (1_u)-X¹Σ_g⁺ transition at a fixed frequency for state selection. The probe laser was scanned to detect the 1_g(³P₁)-A³Π (1_u) resonance by monitoring the ultraviolet emission from the 1_g(³P₁) state at 278 nm. The 1_g(³P₁) state was observed in a vibrational progression consisting of P and R doublets. An energy level analysis was carried out for the 1_g(³P₁) state in the 0≤ v ≤ 14 and 12≤J≤135 range, which led to a set of molecular parameters including the Ω-doubling constant. The Ω-doubling of the 1_g(³P₁) state was discussed by the pure precession model and interpreted to occur through the heterogeneous coupling with the 0_g⁻(³P₁) state correlating to the same ionic asymptote.     

Selenium dioxide: Vibrational analysis of the 3130 Å1B2-X̃1A1 absorption system

The B absorption system of the three isotopic species ⁷⁸Se¹⁶O₂, ⁸⁰Se¹⁶O₂, and ⁷⁸Se¹⁸O₂ have been comparatively studied in the vapor phase. The 0_0⁰ band is at 31955.0/31957.4/31963.9 cm^?1, respectively. The main vibrational structure is due to 1_0ⁿ2_0^m progressions, with maximum intensity at n ～ 6. The stronger progressions are those with m = 0, 1, 2, 3. The progressions are severely perturbed. The molecule is bent in both of the combining electronic states. In the ground state for the (80, 16) species, ν₁″(a₁) = 922.6, ν₂″(a₁) = 372 cm^?1. In the electronically excited state, identified as ¹B₂, ν₁′, and ν₂′ have the approximate values 649 and 258 cm^?1, respectively. Evidence is presented in favor of a double-minimum potential function with respect to Q₃′, the band 3_0¹ being observed with appreciable intensity. The height of the potential barrier is about 600 cm^?1.     

Atomic beam magnetic resonance investigations in the 2p 2 3 P ground multiplet of the stable carbon isotopes12C and13C

The hyperfine structure seperations Δv andg _J -factors have been measured in the 2p ^{2 3} P states of¹³C(I=1/2) and¹²C(I=0), respectively, using the atomic beam magnetic resonance method. The results are Δv(³ P ₁,¹³C)=4.200 (25) MHz, Δv(³ P ₂,¹³C)=372.593 (25) MHz,g _J (³ P ₁,¹²C)=1.501052 (13), andg _J (³ P ₂,¹²C)=1.501039 (15). After applying corrections due to perturbations by neighbouring fine structure levels one deduces the constants of the magnetic dipole interactionA(³ P ₁,¹³C)=+2.838 (17) MHz, A(³ P ₂,¹³C)=+149.055 (10) MHz. No signs of theA-factors were determined by the experiment; they follow from the known positive sign of the nuclear magnetic moment μ _I of¹³C. CombiningA(³ P ₂,¹³C) with the results of other measurements on¹¹C, yields μ _I (¹¹C)=?0.964 (1) nm.     

Stark spectroscopy with the CO2 laser: The ν5 band of 12CD3F

The ν₅ band of ¹²CD₃F was studied using coincidences with the 9.4-μm band of the ¹²C¹⁶O₂ laser and the 9.25-μm band of the ¹²C¹⁸O₂ laser. The resonances were analyzed together with the infrared spectra and recent microwave results to give the following vibration-rotation parameters and dipole moment in the ν₅ state: ν₀ = 1072.35093 (11) cm^?1; B = 0.681137 (4) cm^?1; A₅-A₀ = ?0.01437 (3) cm^?1; Aζ_z = ?0.81453 (3) cm^?1; μ_ν5 = 1.8751 (25) D. The parameters should be useful in assigning some near millimeter laser lines in CD₃F.     

Carrier concentration dependence and temperature dependence of mobility in silicon (100) N-channel inversion layers at low temperatures

The carrier concentration (N_s) dependence of electron mobility in Si (100) inversion layers has been measured at temperatures T = 1.5?70K for high- and low-mobility MOSFETs. An extrinsic term is observed in the T-dependent part of the scattering probability, τ^?1_T. At T = 4.4 K, τ^?1_T depends on N_s as N^?1.9_s in low mobility samples. In high-mobility samples, τ^?1_T increases with increasing N_s in high N_s region while τ^?1_T ∝ N^?1.6_s in low N_s region. The N_s-dependence of τ^?1_T becomes weaker with increasing T in both of low- and high-mobility samples. At N_s = 3 × 10¹² cm^?2, τ^?1_T depends on T as T^1.8 in low-mobility samples and τ^?1_T ∝ T^2.0 in high- mobility samples at T 5 K.     

Glass composition dependence of Eu ion red fluorescence

Eu³⁺ ion-doped B₂O₃-, SiO₂-, and P₂O₅-based glasses were prepared by the melt-quenching method, and their absorption, fluorescence, and excitation spectra were recorded and assigned. The glass composition dependence of the fluorescence was investigated to obtain the high brightness of the red fluorescence due to the ⁵D₀→⁷F₂ transition of the Eu³⁺ ion. The integrated intensity of the red fluorescence was the strongest at the Eu₂O₃ concentration of 3.5 mol% because the cross-relaxation (CR) processes, (⁵L₆→⁵D_J^′)→(⁷F_J^*←⁷F_J^#) and (⁵D_J→⁵D_J^′)→(⁷F_J^*←⁷F_J^#) (3≧J>J′≧0, 6≧J^*>J^#≧0) between the Eu³⁺ ions were promoted, but the CR processes, (⁵D₀→⁷F_J^′)→∑_m(⁷F_J^*←⁷F_J^″)_m (6≧J′≧0, 6≧J^*>J^″≧0), between the excited Eu³⁺ ion at the ⁵D₀ level and m ions of Eu³⁺ in the ⁷F_J^″ levels were depressed. The former CR processes, (⁵L₆→⁵D_J^′)→(⁷F_J^*←⁷F_J^#) and (⁵D_J→⁵D_J^′)→(⁷F_J^*←⁷F_J^#) were enhanced in the host glasses consisted of the cations with small ionic radius. In this study, a 70B₂O₃-30CaO-3.5Eu₂O₃ glass showed the strongest red fluorescence.     

Absorption spectrum of the Mn2+ ions in crystals of lanthanum manganese double nitrate and praseodymium manganese double nitrate

The optical absorption spectrum of the Mn²⁺ ions in the two double nitrates La₂Mn₃(NO₃)₁₂ ? 24H₂O and Pr₂Mn₃(NO₃)₁₂ ? 24H₂O were measured up to 30000 cm^?1. Uniaxial stress was applied to the crystals to determine the multiplicity of the observed zero phonon lines belonging to the transitions from the groundstate⁶ A ₁ (⁶ S) to the excited states⁴ E(⁴ G) and⁴ T ₂(⁴ D). The Zeeman effect of the states⁴ A ₁(⁴ G) and⁴ E(⁴ G) was measured with magnetic fields up to 6.4T. The effect of covalency and trigonal field, especially to the states⁴ A ₁ (⁴ G) and⁴ E(⁴ G), is briefly discussed.     

Polarized absorption spectra and spectroscopic parameters of Tm3+ in the TmAl3(BO3)4 single crystal

High-optical-quality single crystals of the TmAl₃(BO₃)₄ compound were synthesized from a solution in the melt. The absorption spectra in the σ and π polarizations for the ³ H ₆ → ³ F ₄, ³ H ₆ → ³ H ₅, ³ H ₆ → ³ H ₄, ³ H ₆ → ³ F ₃, ³ H ₆ → ³ F ₂, ³ H ₆ → ¹ G ₄, and ³ H ₆ → ¹ D ₂ transitions in the Tm³⁺ ion were recorded at room temperature. The transition intensities were analyzed in the framework of the Judd-Ofelt theory generalized to the case of anisotropic crystals, and the following parameters of the theory were obtained: Ω₂ = 6.14 × 10^?20 cm², Ω₄ = 3.09 × 10^?20 cm², and Ω₆ = 2.04 × 10^?20 cm². The lifetimes and the branching ratios were determined for all possible transitions.     

The millimeter-wave spectrum of chlorosilane

The millimeter-wave spectra of six isotopic species of SiH₃Cl in the ground vibrational states, and of ²⁸SiH₃³⁵Cl in the ν₃ state, have been measured; B_v, D_J, D_JK, and eQq values were obtained. The ν₆ states of ²⁸SiH₃³⁵Cl and ²⁸SiH₃³⁷Cl have also been measured, and B₆, D_J, D_JK, η_J, and |q₆⁺| determined. The l-resonance in this state is very small and A(1 ? ζ) could not be determined. The constants obtained compare well with the less-precise values from high-resolution infrared spectra; the complementary nature of the information from mm-wave and infrared spectroscopy is discussed.     

Analysis of the stimulated Raman spectrum of the ν16ν2 + ν18 Fermi dyad of benzene

Ionization-detected stimulated Raman spectroscopy was used to obtain high-resolution recordings of the two perpendicular bands of the benzene molecule centered at 1591.327 and 1609.518 cm⁻¹. The effective resolution was further enhanced by deconvolving the spectrum to a linewidth 0.003 to 0.004 cm⁻¹. Fine-tuning of the ionizing radiation made it possible to record the transitions belonging to each band separately, thus greatly simplifying the spectrum in the region of overlap. The strong ^sS and ^oO branches were, for the most part, completely resolved as were many lines in the weaker ^oP and ^sR branches and even in the central ^oQ and ^sQ branches. The observed bands belong to the E_2g fundamental ν₁₆ in nearly exact Fermi resonance with the combination ν₂ + ν₁₈. A detailed rovibrational analysis of the spectrum is reported. A perturbation detected in the ^sS_k branches of the lower-frequency band for K = 19 to 23 was identified as a quintic anharmonic resonance with the third overtone, 4ν₂₀, of the lowest lying fundamental ν₂₀, which is infrared- and Raman-inactive (species E_2u). Deperturbed spectroscopic constants for the interacting states are reported which reproduce the observed line positions with a standard deviation of 0.0013 cm⁻¹. The unperturbed origins of the ν₁₆ and ν₂ + ν₁₈ states are only 1.106 cm⁻¹ apart. The fundamental ν₁₆ was identified with the higher-frequency state with origin at 1600.976 cm⁻¹.     

Fourth-order spin Hamiltonian terms for Fe2+ in rutile structure antiferromagnet FeF2

The paper deals with the spectroscopic and magnetic properties of Fe²⁺ ions in FeF₂. The microscopic spin Hamiltonian theory for Fe²⁺ in crystalline environments with second-kind orthorhombic symmetry is considered. Explicit formulas for the parameters B₀⁽²⁾(D),B₂⁽²⁾(E), g_x, g_y, g_z and, for the first time in the literature, the fourth-order parameters B₀⁽⁴⁾, B₂⁽⁴⁾ and B₄⁽⁴⁾, are derived. Using semi-empirical data for the ⁵D-term energy levels of Fe²⁺ ion in FeF₂, the pressure dependence of the parameters B_q^(k) in the region from 0 to 133 kbar is discussed. The relative role of the fourth-order parameters with respect to the second-order ones is found to increase strongly with pressure (e.g. in the region studied, D increases only by a factor of 3, whereas B₀⁽⁴⁾ increases by a factor of nearly 20). The magnetocrystalline anisotropy of FeF₂; is considered in the strong anisotropy model taking into account the fourth-order spin Hamiltonian terms. The uniaxial anisotropy constants K₁ and K₂ are derived theoretically and their pressure dependence is discussed quantitatively. The theory and numerical results of this paper are useful with regard to Fe²⁺ in other isomorphic fluorides, namely: MgF₂, ZnF₂, VF₂ and MnF₂. It is found that the fourth-order spin Hamiltonian parameters are accessible to experimental detection from spectroscopic studies on Fe²⁺ in non-magnetic fluorides and magnetic studies on Fe²⁺ : MnF₂ and FeF₂, preferably under high pressure.     

Perturbation Facilitated Optical-Optical Double Resonance spectroscopy of the 6Li233Σg+, 23Πg, 13Δg,b3Πu,and a3Σu+ states

The technique, Perturbation Facilitated Optical-Optical Double Resonance, has provided spectroscopic access to and molecular constants for the 3³Σ_g⁺ (v = 1–9), 2³Π_g (v = 0–24), 1³Δ_g (v = 3–14), b³Π_u (v = 0–17), and a³Σ_u⁺ (v = 0–6) states of the ⁶Li₂ molecule. Perturbation Facilitated Optical-Optical Double Resonance takes advantage of two weak spin-orbit perturbations, A¹Σ_u⁺ (v = 2, J = 33) ∼ b³Π_u (v = 9, F₁, N = 32) and A¹Σ_u⁺ (v = 9, J = 20) ∼ b³Π_u (v = 15, F₁, N = 19), to excite from X¹Σ_g⁺ (v = 0 or 1) into single rotation-vibration levels of ³Λ_u (F₁ fine structure component only) via the spin-mixed intermediate levels. The ³Λ_u (F₁ only) states are sampled in resolved fluorescence spectra from Perturbation Facilitated Optical-Optical Double Resonance-populated ³Λ_g levels.     

The ν4 band of CD3I with perturbations: A high-resolution infrared study

The infrared band ν₄ of CD₃I between 2220 and 2390 cm^?1 has been investigated at a resolution of 5.4 × 10^?3 cm^?1. More than 2000 lines were assigned to subbands with KΔK from ?18 to 21, including J values up to 70. In the analysis the Coriolis resonances with ν₃ + ν₅^±1 + ν₆^±1, ν₂ + 2ν₆^±2, ν₂ + 2ν₆⁰, and 2ν₃ + 2ν₆^±2 were taken into account. The molecular constants concerning the fundamental ν₄, as well as the parameters describing the combination levels, were derived.     

AB initio calculations of the electronic properties of N4− in KN3

The energies of the ground state and low-lying excited states of the N₄^? defect in KN₃ have been calculated using ab initio techniques. A rectangular equilibrium geometry with dimensions X = 2.76 and Z = 2.47 a.u. and ground state symmetry of Γ₄⁺ was determined by calculating N₄^? as a free radical. For this ground state the unpaired electron is in a π orbital which is consistent with the experimental hyperfine tensor only if one edge of the N₄^? radical is parallel to the c axis in KN₃. These results were used to calculate the X²Γ₄⁺ state of N₄^? in the crystal field of KN₃, yielding an energy of ?217.899 Hartrees. The isotropic hyperfine constant was calculated to be a = 2.1 G and the components of the anisotropic hyperfine tensor as B_xx = ?3.4 G, B_yy = 7.0 G and B_zz = ?3.6 G, in good agreement with experimental and INDO results. Several excited states were calculated for the N₄^? defect in KN₃. When an estimate was made of the correlation energy, the transition energy of the X²Γ₄⁺→A²Γ₃^? transition agreed well with the peak energy of the 780 nm absorption band which has been attributed to N₄^?.     

First-principles study of the electronic structure and magnetism of SrFe0.5Ru0.5O2

We study the electronic structures and magnetism of SrFe_0.5Ru_0.5O₂ by first-principles calculations in the framework of density functional theory (DFT) with generalized gradient approximation plus on site repulsion (GGA+U). The DFT calculations were carried out with ten kinds of Fe-site doping form. Calculations show that the d-orbital electronic configurations of Fe²⁺ and Ru²⁺ ions are (d_z²)²(d_yzd_xz)²(d_xy)²(d_x²_−y²)¹ and (d_z²)²(d_yzd_xz)³(d_xy)¹(d_x²_−y²) , respectively, which are independent of the doping form. The degenerated (d_xzd_yz) orbitals of Ru²⁺ ions are occupied by three electrons, so it gives rise to the Jahn–Teller distortion. The calculated magnetic moments of Fe²⁺ and Ru²⁺ ions are 3.7 μ_B and 1.6 μ_B, respectively. The exchange parameters including nearest neighbor (NN) ions and next nearest neighbor (NNN) ions are calculated by using Heisenberg model and the magnetic frustration in the ordered structure is explained by the competition of the exchange parameters. We also study the external pressure effect on the compound. A pressure-induced orthorhombic to tetragonal structure transition accompanied by an insulator to half-metal transition and an antiferromagnetic (or spin glass) to ferromagnetic state transition is observed.