Relative equilibria of D2H + and H2D+

Relative equilibria of molecules are classical trajectories corresponding to steady rotations about stationary axes during which the shape of the molecule does not change. They can be used to explain and predict features of quantum spectra at high values of the total angular momentum J in much the same way that absolute equilibria are used at low J. This paper gives a classification of the symmetry types of relative equilibria of AB₂ molecules and computes the relative equilibria bifurcation diagrams and normal mode frequencies for D₂H⁺ and H₂D⁺. These are then fed into a harmonic quantization procedure to produce a number of predictions concerning the structures of energy level clusters and their rearrangements as J increases. In particular the formation of doublet pairs is predicted for H₂D⁺ from J ≈ 26.     

Ro-vibrational states of triplet H3 (aΣu): The lowest 19 bands

We have performed extensive calculations of the ro-vibrational states of triplet H₃⁺, using the method of hyperspherical harmonics and our recently reported double many-body expansion potential energy surface. The rotational term values of the lowest 19 states are presented here for a total angular momentum of J?10.     

Hawking Radiation of Charged Particles from a Rotating Black String

Using Damour-Ruffini method, Hawking radiation of rotating black strings is studied. Under the condition that the total energy, total angular momentum and total charge are conservative, the transition probability from initial state (energy M+ω, charge Q+e and angular momentum J+m) to final state (energy M, charge Q and angular momentum J) for black strings is derived considering the reaction of radiation particles to spacetime. That is, the probability that black strings radiate particles with energy ω, charge e and angular momentum m is obtained. The real spectrum is not a strictly pure thermal spectrum. Our result is consistent with Parikh and Wilczek’s result. It satisfies the unitary principle of quantum mechanics. However, in our result there are not only the term that denotes effect of energy and charge of radiation particles but also the term that denotes effect of radiation particles angular momentum on rotating black strings angular momentum. We provide a new way for investigating radiation of black strings.     

Time-dependent quantum wave packet and quasiclassical trajectory studies of the Au(2S) + H2(X1∑+g) → AuH(X1∑+g) + H(2S) reaction

The time-dependent quantum wave packet (TDWP) and quasiclassical trajectory calculations (QCT) are carried out for the Au(²S) + H₂(X¹∑⁺_g) → AuH(X¹∑⁺_g) + H(²S) reaction on a global potential energy surface. The reaction probabilities at a series of J values, integral cross sections (ICSs) and differential cross sections of the title reaction are calculated by the TDWP method. For reaction probabilities, there are a mass of sharp oscillations at low collision energy, which can be attributed to resonances supported by the potential well. Due to the endothermicity of the title reaction, the total ICS shows a threshold about 1.53 eV. In order to further investigate the reactive mechanism, the lifetime of complex is calculated by QCT method. At the low collision energy, most intermediate complexes are long lived, which implies that the reaction is governed by indirect reactive mechanism. With the collision energy increasing, the direct reactive mechanism occupies the dominant position. Due to the change of the reactive mechanism, the angular distribution shifts toward the forward direction with collision energy increasing. The isotopic variant, Au + D₂→AuD + D reaction, is also calculated by TDWP method. The calculated reaction probabilities and ICSs show that the isotope effect reduces the reactivity.     

The theoretical calculation of collision-induced predissociation

A theoretical treatment of the collision-induced predissociation of a diatomic molecule caused by collisions with an atom is given in terms of the impact parameter method. Numerical calculations of the collision-induced predissociation of the D ¹Π _u state of the hydrogen molecule due to collisions with helium atoms have been performed using an ab initio calculation of the electronic interaction of the helium atom and the hydrogen molecule. The results show good agreement with the available experimental evidence. The continuum energy of the predissociation fragments is shown to have an energy spread determined by the range of the interaction potential.     

Optimized semiempirical potential energy surface for H<Subscript>2</Subscript><Superscript>16</Superscript>O up to 26000 cm<Superscript>−1</Superscript>

A semiempirical potential energy surface is obtained for the major isotopologue of the water molecule H₂ ¹⁶O that allows the vibration-rotation energy levels in the range of 0–26000 cm⁻¹ to be calculated with an accuracy almost equal to the average experimental accuracy of measurements in the infrared and visible ranges. Variational calculations using this potential energy surface reproduce the experimental energy values of more than 1500 vibration-rotation levels of H₂ ¹⁶O with the total angular momentum quantum number J = 0, 2, and 5 in the indicated range with a standard deviation of 0.022 cm⁻¹. The potential was obtained by optimizing a starting ab initio surface using a combination of two approaches, i.e., (1) the multiplication of the starting ab initio surface by a morphing function whose parameters were optimized and (2) the optimization of parameters of the ab initio surface using both the experimental values of energy levels and the results of quantum-chemical electronic structure calculations.     

Symmetry Analysis of Molecules Consisting of Two Coaxial Rotors Using the Extended Permutation–Inversion Groups

A general method for constructing permutation-inversion groups and their extensions to molecules containing two coaxial rotors is presented. Symmetry species of the dipole moment, tensor of polarizability, and total angular momentum operator are determined. General infrared and Raman selection rules, symmetry classifications of rotorsional, rotational, and torsional wavefunctions are derived. Theory is illustrated for the H₃D⁺₂complex.     

Analysis of data on proton-proton scattering in the energy range 100–1300 MeV

The results of a partial-wave analysis of data on proton-proton interaction in the energy range 100–1300 MeV are presented. The real parts of phase shifts were found for states of orbital angular momentum up to L = 9, while their imaginary parts were determined for states of orbital angular momentum up to L = 5. The sixth parameter of the S matrix was introduced in order to describe states of total angular momentum J = 2 and 4. The inelasticity thresholds were chosen individually for each state and were found to be substantially different from one another. The resulting solution was characterized by χ ² = 1.155 per point in the case where the number of experimental data was 12 841 and by a large imaginary part of the phase shift in the ³ P ₂-wave state at the edge of the energy range. Special features of the interaction in orbital states are discussed along with the energy dependence of integrated amplitudes and amplitudes of the scattering matrix at zero angle.     

Non-adiabatic potentials for H2 +

In principle exact non-adiabatic pseudo-potentials for H₂ ⁺ and D₂ ⁺ are formulated in terms of the theory of conditional probability amplitudes in wave mechanics. Numerical results for the v = 0 and v = 1 (J = 0) states of H₂ ⁺ are derived from previously computed accurate non-adiabatic wave-functions. These results indicate that the non-adiabatic pseudo-potentials only differ from the adiabatic potential by small energies of the same magnitude as the non-adiabatic corrections to the adiabatic energy levels.     

Stability of Three-Body Coulomb Systems with J = 1 in the Oscillator Representation

The oscillator representation is applied to calculate the energy spectrum of three-body Coulomb systems with total angular momentum ^J. For three-body Coulomb systems with J = 1 and arbitrary masses the region of stability is determined. For the systems (A ⁺ A ⁻ e ⁻), (pe ⁻ C ⁺), (pB ⁻ e ⁻), and (D ⁺ e ⁻ e ⁺), the values of the critical masses of the particles A, B, C, and D are obtained as m _A = 2.22m _e , m _B = 1.49m _e , m _C = 2.11m _e and m _D = 4.15m _e . Received November 6, 1995; received December 4, 1995; accepted for publication January 22, 1996     

Microscopic study of the 12C + 16O system

An angular momentum projected microscopic calculation is performed for the ¹²C + ¹⁶O system with an effective nuclear force and the exact Coulomb interaction. The ¹²C wave function is projected on a 0⁺ state. Parametrizations of the Coulomb interaction between the nuclei are fitted. The L-projected energy curves present a quite complicated structure especially for the negative parity states. The role played by critical angular momenta is put into evidence. A generator coordinate calculation gives several bands of bound, quasibound and virtual states. Excellent agreement in energy and angular momentum is obtained with the 13.7 MeV (J = 9), 19.7 MeV (J = 14), 22.7 MeV (J = 15) and other resonances.     

Q- and Z-dependence of angular momentum transfer in deeply inelastic collisions of 86Kr with 209Bi

The dependence of the in-plane and out-of-plane angular correlations of fragments from fissioning heavy products on the kinetic energy and Z of the light reaction partner have been measured. From the dependence of the angular correlations on Q-value and hence energy loss, together with existing data from which the total angle-integrated cross section as a function of energy loss can be extracted, we have determined the dependence of the angular momentum transferred to the heavy product on the initial orbital angular momentum or impact parameter. The resulting dependence is qualitatively consistent with the sticking limit for a reaction intermediate of touching deformed fragments. More specific nuclear models generally underestimate the angular momentum transfer, although the one-body proximity-friction model accounts for the major fraction of the angular momentum transfer. A recent model incorporating both one-body proximity friction and collective excitations accounts quite well for the observed angular momentum transfer. The Z-dependendence of the anisotropy shows the importance of angular momentum fractionation for the less probable events, where the Z of the fissioning system is appreciably less than that of the target. The transferred angular momentum is shown to be fairly strongly aligned along the perpendicular to the reaction plane, with alignment values of 0.6 to 0.8. The component of angular momentum not along the perpendicular to the reaction plane is found to be primarily oriented perpendicular rather than parallel to the recoil direction. The absolute fission probabilities are found to be qualitatively consistent with J-dependent calculations using the J-values deduced from the angular correlations.     

Vector correlations of the reaction O(1D) + H2 on the DK potential energy surface

This paper reports on the angular momentum polarization of the products of the reaction O(¹D₂) + H₂ via the quasiclassical trajectory (QCT) calculation on the DK (Dobbyn and Knowles) potential energy surface (PES). The four polarization-dependent differential cross-sections (PDDCS) (0, 0), (2, 0), (2, 2), (2, ?1) were calculated at different collision energies. The vector correlation between reagent velocity and product angular moment, the vector correlation between reagent, product velocity and product angular moment were studied. From the calculations, it can be obtained that the OH products are produced mainly in the plane of H–O–H plane. The changes of OH products angular momentum j ′ direction along with the increasing collision energies were ascribed to the existence of a new reaction mechanism.     

H<Superscript>+</Superscript> and He<Superscript>2+</Superscript> impact charge transfer cross sections of magnesium

H⁺ impact single and He²⁺ impact single and double electron capture cross sections of magnesium atoms have been calculated in the modified binary encounter approximation (BEA). The accurate expressions of ion impact s_DE\sigma _{\Delta {E}} (cross section for energy transfer DE\Delta E) and Hartree-Fock momentum distributions of the target electrons have been used throughout the calculations. On the basis of the present work it is concluded that inner shell captures by H⁺ and He²⁺ ions incident on magnesium atoms contribute partly to single electron capture and partly to transfer ionization cross sections. The calculated He²⁺ impact double electron capture cross sections of magnesium are in reasonably good agreement with the experimental observations. This indicates the success of the present theoretical approach in study of charge transfer cross sections of atoms as indirect mechanisms do not interfere with double electron capture processes in this case.     

Rotational and rovibrational transitions in the a 1Δ2 and b 1Σ+0+ states of sulfur monoxide radical

ABSTRACT

Sulfur monoxide radical has widely been detected in outer space using ground-state spectroscopy. The a ¹Δ₂ and b ¹Σ⁺₀₊ states of this radical have low excitation energies, and they possibly exist in outer space. In this work, the potential energy curves and dipole moment functions of the two states were evaluated using the complete active space self- consistent field method, followed by the valence internally contracted multireference configuration interaction approach. The transition line positions, oscillator strengths, band transition dipole matrix elements, Einstein A coefficients, and Franck–Condon factors of all transitions were calculated for lower vibrational levels at rotational angular momentum quantum number J up to 150. The transition line positions calculated in this study are in good agreement with the experimental results. The rovibrational transition became noticeably weak at Δυ > 5. Comparing the results of a ¹Δ₂ and b ¹Σ⁺₀₊ states reported in this paper with the previous values, we conclude that these results are the most accurate and complete to date.     

Bethe-ansatz solution of a model for a mixed valent impurity with two magnetic configurations: II. Numerical solution of the thermodynamic equations

A mixed valence impurity with two magnetic configurations of total angular momentumJ ₂ andJ ₁=J ₂+1/2, respectively, coupled by conduction electrons with total angular momentum 1/2 via a hybridization matrix element is considered. The thermodynamic Bethe-ansatz equations derived previously are solved numerically for various values ofJ ₂. Thef-level occupation, the entropy, the magnetic susceptibility and the specific heat are obtained as a function of temperature for variousf-level positions. The magnetic field dependence is also discussed in the limit of integer valence (exchange model).Supported by the CONICET, Argentina     

Jump diffusion coefficient of different cations intercalated into amorphous WO3

This work shows how the combination of quasi-equilibrium (chronopotentiometry) and kinetical measurements (electrochemical impedance) is able to extract ionic mobility values like the jump diffusion coefficient D_J. Results are presented on the jump diffusion coefficient variation with composition of several cations (Li⁺, Na⁺, and K⁺) intercalated into electron beam evaporation-prepared a-WO₃ thin films. D_J exhibits higher values for the smallest ion (Li⁺), and decreases as the ion size enlarges. In all cases D_J shows lower values for high intercalation levels. It is noted that the type of cation rather influences transport mechanisms than equilibrium properties (insertion thermodynamics). The energy barrier of ion hopping is analyzed in light of available microscopic diffusion models and theoretical simulations.