Calculation of Quantum‐Chemical Characteristics of the Ground and Excited Electronic States of Porphin and Its Tetrapyrrole Isomers

Using the CNDO/S method, we have performed quantumchemical calculations of the ground and excited electronic states of porphin molecules (symmetry D _2h ) and a number of porphin isomers: porphycene (C_2h ), hemiporphycene, corphycene (C_2v ), isoporphycene, and three nonsynthesized structural isomers of the porphin skeleton by its bridge groups —(CH) _meso —. The results of the calculations are compared with the corresponding data for the freebase porphin molecule (H₂P). Near the boundary between the occupied and vacant orbitals the isomers form rows of singleelectron levels with similar energy characteristics. For the MOs of these isomers, the H₂P MOs closest in distribution on the comparable atomic centers are given. The weak (Q) and strong (B) transitions in the visible and near UV regions point to the porphyrin type of spectra of all the isomers. The calculation data on the excited electronic states of N, g, and ntype H₂P near and above the B states are given; the presence of such states in other isomers is shown. The calculation does not point to a difference in the position of the first singlet transitions in the first five isomers. The calculation data on the lower singlettriplet transitions are also reported.     

Fluctuations in coagulating systems

Time-dependent fluctuations in a system of coagulating particles are studied, using the master equation for the probability distributionsP(m,t) for the occupation numbersm={m _k} (k=1,2,...) of thek-cluster states. Van Kampen's-expansion is used to determine the deterministic (order ⁰) and fluctuating part (order ^–1/2) of the solution. We calculate the time-dependent behavior of the fluctuations in the cluster size distribution. The model under consideration is of special interest since it exhibits a phase transition (gelation). For monodisperse initial states we give explicit expressions for the probability distribution of the fluctuations and for the equal-time and two-time correlation functions also near the phase transition. For general initial conditions we study the fluctuations (1) for large cluster sizes, (2) in the scaling limit (near the critical point), and (3) for large times. Our results show that the deterministic approach to coagulation processes (Smoluchowski theory) is invalid very close to the gelpointt _c and at large times (tt _M), where the distance from the gelpoint and the timet _M depend upon the size of the system.     

Finite-size effects in a field-theoretic model with long-range exchange interaction

We present a systematic approach to the calculation of finite-size (FS) effects for anO(n) field-theoretic model with both short-range (SR) and long-range (LR) exchange interactions. The LR exchange interaction decays at large distances as 1/r ^d+2–2,0⁺,0⁺. Renormalization group calculations ind=d _u – are performed for a system with a fully finite (block) geometry under periodic boundary conditions. We calculate the FS shift of the critical temperature and the FS renormalized coupling constant of the model to one-loop order. The universal scaling variable is obtained and the FS scaling hypothesis is verified.     

Proton-neutron configurations in 236g, mAm and its EC-decay daughter 236Pu

The EC decay of ²³⁶Am has been studied using a gas-jet coupled on-line isotope separator. A half-life analysis revealed that there are two EC-decaying states in ²³⁶Am: the 5^- state with T_1/2 = 3.6(2) min and the (1^-) state with T_1/2 = 2.9(2) min. The 1185.5 keV level in ²³⁶Pu was found to be the K isomer with K = 5^- and t_1/2 = 1.2(3) s. EC transitions from ^{236g, m}Am to the 1185.5, 1311.5, and 1340.8 keV levels in ²³⁶Pu show small log ft values of 4.9, 5.3, and 4.8, respectively, indicating that the 5/2⁺[642] 5/2⁺[633] transition largely contributes to these transitions, and thus, the populated levels should be the 5/2^-[523]5/2⁺[642] two-quasiparticle states. The K = 0^- octupole band established in ²³⁶Pu is located at higher energy than those in ^238,240Pu, which implies that the octupole correlations become weak at ²³⁶Pu.     

Gas‐Kinetic Temperature of Planar High‐Frequency Capacitive Discharge Plasma in N2/CO2/He Gas Mixtures

Using methods of emission spectroscopy, we have determined the gaskinetic temperature fields of planar highfrequency capacitive discharge plasma in N₂/CO₂/He gas mixtures depending on the excitation frequency, discharge current, pressure, and chemical composition of the mixture. It is shown that the dominant contribution to the neutral component heating in the center of the discharge chamber is made by the processes of V–T relaxation of vibrationally excited molecules N₂(X ¹, V) and CO₂(X ¹, V), whereas in the zones near the electrodes an important role in the heating is played, along with the V–T relaxation of the N₂(X ¹, V) and CO₂(X ¹, V) molecules, by the processes of deactivation of the metastable states A ³ of the N₂ molecule.     

Specific Features of Light Scattering in [N(CH3)4]2CuCl4 Crystals with an Incommensurable Phase

We present the results of investigation of the optical birefringence and intensity of the main light beam that passed through an [N(CH₃)₄]₂CuCl₄ crystal under the conditions of viscous interaction of the incommensurable structure with defects. A nonmonotonic temperature dependence of the basic signal is revealed. The observed temperature dependence of the intensity (in the form of irregular steps) is related to different periods of the incommensurable structure. In transitions between adjacent metastable states the periodicity of the incommensurable structure changes. It is shown that in transition regions for the central beam one observes an anomalous decrease in the light intensity due to the appearance of a perturbation lattice with the wave vector q.     

Perturbations in the Spectra of the Rydberg Series of a Silver Atom

The main series of a silver atom with n = 5–70 are investigated. Perturbations of the np ² P _1/2,3/2 states with n = 10 and 17 caused by interaction with the selfionization 4d5s5p ⁴ P _1/2,3/2 states are detected. Energies of the selfionization states are determined.     

High-spin isomer in 93Mo

The high-spin states of ⁹³Mo have been studied by a ⁸²Se( ¹⁶O, 5n) ⁹³Mo reaction at a beam energy of 100 MeV using techniques of in-beam -ray spectroscopy. Measurements of -t, --t coincidences, -ray angular distributions and -ray linear polarizations were performed. The high-spin isomer was found as a (39/2^-) state at about 9.7 MeV. The near-yrast states in ⁹³Mo were interpreted using the weak-coupling picture of a d_5/2 neutron to a neutron magic core nucleus ⁹²Mo.     

On the efficiency of small-angle Čerenkov second harmonic generation in optical waveguides

It is well known that in the non-depleted pump approximation, the efficiency of a second harmonic generation (SHG) of a guided mode in a non-linear optical waveguide increases quadratically with the interaction length (P ₂ L ²), and linearly (P ₂ L) in the erenkov regime. The efficiency of the erenkov SHG in the waveguide with a non-linear substrate and linear guiding layer is known to be strongly peaked at a particular pump wavelength and a particular waveguide thickness, with the erenkov angle approaching zero. The known theory predicts an infinite efficiency value at the peak, however. In this contribution, a simple integral expression for the SHG efficiency in the erenkov regime is derived. For large erenkov angles and interaction lengths it yields the expected P ₂ L dependence, while in the limit of small erenkov angles the dependence is found to have the form of P L ^3/2, possessing also a finite value at the efficiency peak. The condition determining the accurate position of the efficiency peak in the waveguide thickness–pump wavelength plane is given, too.     

Collective structures of the <Superscript>131</Superscript>Cs nucleus

The collective structures of ¹³¹Cs have been investigated by in-beam -ray spectroscopic techniques following the ¹²⁴Sn (^11B , 4n) reaction at a beam energy E_lab = 57MeV. The previously established rotational bands, built on g_7/2, d_5/2 and the unique-parity h_11/2 orbitals, have been extended and evolve into new bands involving rotationally aligned (h_11/2)² and (h_11/2)² quasiparticles. In addition, a new multiquasiparticle band based on the g_7/2 g_7/2 h_11/2 configuration has also been observed. Theoretical interpretations for the assigned configurations are discussed in the framework of Total Routhian Surface (TRS) and Tilted Axis Cranking (TAC) model calculations. TAC model calculations predict a decrease in the B(M1) values with increasing rotational frequency for the g_7/2/d_5/2 (h_11/2)² and h_11/2 (h_11/2)² bands, thus indicating a magnetic rotation character for these bands.     

A 3-quasiparticle isomer in neutron-rich <Superscript>183</Superscript>Ta

Excited states in neutron-rich ¹⁸³Ta have been studied using a two-neutron transfer reaction of ¹⁸¹Ta(¹⁸O,¹⁶O) . In-beam -rays were measured in coincidence with scattered ions detected by a high-resolution E -E Si telescope for reaction channel selection. Previously known 1-quasiparticle bands are extended to higher spins, and several levels including a T _1/2 = 0.9(3) μs 3-quasiparticle isomer are identified.     

Electron Energy Loss Spectra of the Organic Complexes of Europium

In the electron energy loss spectra (EELS) of the organic europium complexes Eu³⁺ (BTFA)₃TPPO and Eu³⁺(BrBTFA)₃TPPO in a gas phase obtained on excitation by monokinetic beams of electrons of different energies in the range 12–50 eV, we have identified the bands associated with the electron transitions S ₀–S ₁, S ₀–S ₂, and S ₀–S ₃. The connection of these transitions with the structural groups of the complexes is established. The addition of the bromine atom to the phenyl ring of diketonate leads to the rise in the relative intensity of the S ₀–S ₂ band. The singlettriplet transitions manifest themselves in the region 2.5–3.2 eV and contribute to the S ₀–S ₂ band of the electron energy loss spectra.     

The elimination of fast variables in complex chemical reactions. III. Mesoscopic level (irreducible case)

The master equation for a complex chemical reaction cannot always be reduced to a simpler master equation, even if there are fast and slow individual reaction steps. Nevertheless the elimination of intermediates can be carried out with the help of the-expansion. This is illustrated with a well-known complex reaction: the dissociation of N₂O₅. It is shown that the intrinsic fluctuations in the N₂O₅ decay are larger than those implied by the master equation suggested by the macroscopic rate law.     

Gamma-ray spectroscopy in 110Sn and 111Sn

Excited states in ¹¹⁰Sn and ¹¹¹Sn nuclei have been investigated using in-beam -ray spectroscopic methods. An ¹⁶O beam with an energy of 60-80MeV was used to bombard a ⁹⁸Mo target. On the basis of the relative excitation functions, -ray angular distributions, - and -time distributions, -ray multiplicity and total energy data, the level schemes of ¹¹⁰Sn and ¹¹¹Sn have been studied and extended up to E_exc 11.5MeV, I = 24, and E_exc 11.1MeV and I = (51/2), respectively. An extension of the intruder, g.s. and negative-parity bands, as well as 5 new band-like structures are proposed in ¹¹⁰Sn. The nature of newly introduced collective band 8 as well as 10⁺ states fed in the decay of the collective band is discussed. In the ¹¹¹Sn nucleus an intruder band based on the 23/2^- state has been reinvestigated and the extension of the g.s. band and second negative-parity band is given. Evidence for neutron-core coupling in ¹¹¹Sn is found. The structure and systematics of excited states in light Sn isotopes is discussed.     

High-spin states and band structures in the doubly odd <Superscript>136</Superscript>La nucleus

High-spin states of ¹³⁶La have been investigated with the reaction ¹³⁰Te( ¹¹B, 5n) at a beam energy of 60 MeV. The level scheme with three collective bands has been updated with spin up to 20 . The observed h_11/2 h_11/2 band shows -instability with increasing spin according to the TRS calculations. The band crossing and the signature splitting and inversion have been discussed. Other two collective bands based on 12^-and 16⁺ levels were proposed as oblate deformation with -60^°. They most probably originate from four- and six-quasiparticle configurations, that is, h_11/2 g_7/2h_11/2² and g_7/2 g_7/2²d_5/2h_11/2² respectively.     

Integrability and PT-Symmetry of N-Body Systems with Spin-Coupling δ-Interactions

We study the PT-symmetric boundary conditions for "spin"-related -interactions and the corresponding integrability for both bosonic and fermionic many-body systems. The spectra and bound states are discussed in detail for 1/2-spin particle systems.     

New bounds on the number of bound states for Schrödinger operators

We consider the Schrödinger operatorH = – +V(|x|) onR ³. Letn denote the number of bound states with angular momentum (not counting the 2 + 1 degeneracy). We prove the following bounds onn . LetV 0 and d/dr r ^1-2p (-V)^{1 –p} 0 for somep [1/2, 1) then

Reflection and Absorption Spectra of Fluorite in the UV Spectral Region

We have calculated the R(E) and ₁(E) spectra from the theoretical ₂(E) spectra of five models in the region 8–27 eV and the ₂(E) and ₁(E) spectra from the experimental R(E) spectrum in the region 6–35 eV. The results are compared with the known theoretical ₂(E) spectra of five models. The basic features of all of the R(E), ₂(E), and ₁(E) spectra have been revealed. It is established that the experimental R(E) spectrum and the ₂(E) and ₁(E) spectra calculated with the use of experimental data are in good agreement with the results of theoretical calculations for the models of ₂(E). On the basis of the known theoretical calculations of the fluorite zones, a scheme of the nature of the principal maxima of R(E) and ₂(E) is suggested.     

Properties of Some Bound States of the 56Fe Nucleus Excited by the 55Mn(p,γ)56Fe Reaction

Radiative decay of 21 resonances in the ⁵⁵Mn(p,)⁵⁶Fe reaction was studied in the proton beam energy region E _p = (1.3-1.8) MeV. Properties of bound states in the final ⁵⁶Fe nucleus have been deduced from accurately measured very complex -ray spectra. About 150 levels have been firmly established for excitation energy up to 8 MeV and 93 of them have been observed for the first time or their established energy is substantially more accurate than in former publications or some other information is new. For each of the 57 levels, there has been established its decay and firmly observed at least one decay branch. Spin and parity have been newly determined or appreciated for 35 levels and for 35 levels the mean lifetime has been newly established by the DSAM method. Crude comparison of the observed level density with the statistical Fermi model prediction has been also performed.     

Parity anomaly in a \mathcal{P}\mathcal{T}-symmetric quartic Hamiltonian

In this paper, two independent methods are used to show that the non-Hermitian -symmetric wrong-sign quartic Hamiltonian H = (1/2m)p ² − gx ⁴ is exactly equivalent to the conventional Hermitian Hamiltonian . First, this equivalence is demonstrated by using elementary differential-equation techniques and second, it is demonstrated by using functional-integration methods. As the linear term in the Hermitian Hamiltonian is proportional to ℏ, this term is anomalous; that is, the linear term in the potential has no classical analog. The anomaly is a consequence of the broken parity symmetry of the original non-Hermitian -symmetric Hamiltonian. The anomaly term in remains unchanged if an x ² term is introduced into H. When such a quadratic term is present in H, this Hamiltonian possesses bound states. The corresponding bound states in are a direct physical measure of the anomaly. If there were no anomaly term, there would be no bound states.