Quasiclassical trajectory calculations of the isotopic effect on cross-sections of reactions O(1D) + HCl (DCl,TCl)

The paper reports on a quasiclassical trajectory (QCT) study of the O(¹D) + HCl (DCl, TCl) reactions, with emphasis on the isotopic effect on cross-sections and branching ratio. The calculations were performed on the ground 1 ¹ A' potential energy surface (PES). The cross-sections and branching ratios of the O(¹D) + HCl (DCl, TCl) reaction have been calculated at the collision energies (E _col) of 3–15 kcal/mol. Obvious differences have been found in the energy dependences of the reaction cross-sections and branching ratios among these isotopic reactions.     

Isotope effect of hydrated clusters of hydrogen chloride,HCl(H2O) n and DCl(H2O) n (n = 0–4): application of dynamic extended molecular orbital method

The recently proposed dynamic extended molecular orbital (DEMO) method is applied to the HCl(H₂O) _n and DCl(H₂O) _n (n = 0–4) clusters in order to explore the isotope effect on their structures, wavefunctions, and energies, theoretically. Since the DEMO method determines both electronic and nuclear wavefunctions simultaneously by optimizing all parameters including basis sets and their centres variationally, we can get the different nuclear orbitals for proton and deuteron as well as their electronic wavefunctions. The positions of the centres of nuclear orbitals show that the deuteron has weaker hydrogen bonding than the proton. There are three isomers in the case of n = 3 clusters, and less stable isomers have hydrogen transferred and non-transferred structures. In the conventional MO calculation, both hydrogen transferred and non-transferred isomers are calculated to be energy minima. When we have applied the DEMO method, only the hydrogen transferred structure is obtained for HCl(H₂O)₃, while both structures are optimized for DCl(H₂O)₃. Such strong H/D dependence on the structures of the HCl(H₂O) _n and DCl(H₂O) _n clusters can be expressed directly by using the DEMO method. The present application demonstrates that the DEMO method is a useful tool for analysing the anharmonicity and vibronic effects of a hydrogen bonding system.     

Thermally stimulated luminescence of poly(ethylene 2,6-naphthalenedicarboxylate)

We compute reaction cross sections at several post-threshold energies in the J_z conserving approximation for the three-dimensional hydrogen exchange reaction. These cross sections and reaction probabilities agree closely with accurate close-coupling results, particularly for smaller values of the total angular momentum J, but with an enormous saving in computer time. For this approximation, three steps are required, and are as follows: (a) pick a single value of l for each j by examining hindered rotor wavefunctions near the transition state; (b) modify the J = 0 rotational energy correlation diagram for the case J>0 ; (c) assume the close-coupling matrix elements linking alternative rotational channels for J>0 are identical to those for J=0. We discuss each of these approximations in detail.     

Determination of low-energy parameters of neutron-proton scattering in the the shape-parameter approximation from present-day experimental data

On the basis of the total cross sections for neutron-proton scattering in the region of laboratory energies below 150 keV, the value of σ₀ = 20.4288(146) b was obtained for the total cross sections for neutron-proton scattering at zero energy. This value is in very good agreement with the experimental cross sections obtained by Houke and Hurst, but it is at odds with Dilg’s experimental cross section. By using the value that we found for σ₀ and the experimental values of the neutron-proton coherent scattering length f, the deuteron binding energy ɛ _t , the deuteron effective radius ρ _t (−ɛ _t , −ɛ _t ), and the total cross section in the region of energies below 5 MeV, the following values were found in the shape-parameter approximation for the low-energy parameters of neutron-proton scattering in the spin-triplet and spin-singlet states: a _t = 5.4114(27) fm, r _0t = 1.7606(35) fm, v _2t = 0.157 fm³, a _s = −23.7154(80) fm, r _0s = 2.706(67) fm, and v _2s = 0.491 fm³.     

Investigation of the role of the projectile-target orientation angles on the evaporation residue production

The measured yield of evaporation residues in reactions with massive nuclei have been well reproduced by using the partial fusion and quasifission cross sections obtained in the dinuclear-system model. The influence of the orientation angles of the projectile- and target-nucleus symmetry axes relative to the beam direction on the production of the evaporation residues is investigated for the ⁴⁸Ca + ¹⁵⁴Sm reaction as a function of the beam energy. At the low beam energies only the orientation angles close to αP = 30° (projectile) and αP = 0°–15° (target) can contribute to the formation of evaporation residues. At large beam energies (about E _c.m. = 140–180 MeV) the collisions at all values of orientation angles αP and α _T of reactants can contribute to the evaporation residue cross section which ranges between 10–100 mb, while at E _c.m. > 185 MeV the evaporation residue cross section ranges between 0.1–1 mb because the fission barrier for the compound nucleus decreases by increasing its excitation energy and angular momentum.     

No pre-critical enhancement observed in C(π, γ)N(g.s.) at q 2mπ

The cross section and angular distribution for the reaction ¹³C(π⁺, γ)¹³N(g.s.) have been measured from 37 to 85° in the laboratory, at a pion energy of 115.5 MeV. The observed cross section ranges from 320 to 660 nb/sr. These results do not show the large magnitude and wide-angle peaking expected if pre-critical effects due to nascent pion condensation were present. In addition, the observed cross section is less than one-half of the predictions of available theoretical calculations which do not include the pre-critical effect. Data on the reaction ¹H(π⁻, γ)n at T_π = 116.6 MeV were also obtained for calibration purposes. These data agree with expectations based on knowledge of the inverse reaction and previous measurements.     

Isotopic effects of the N(2D) + H2 → NH + H reaction: a quantum time-dependent wave packet investigation

Based on the potential energy surface reported by Li and co-workers (J. Comput. Chem. 34 1686–1696 (2013)), the dynamics calculations of N(²D)?+?H₂(v ₀?=?0, j ₀?=?0) reaction and its isotopic variants HD and D₂ are studied using time-dependent wave packet method in the collision energy range of 0.01–1.0?eV. Dynamics properties such as reaction probability, differential cross section, and integral cross section are studied at state-to-state level of theory. Present values are compared with available theoretical and experimental results. The results indicate that the integral cross sections of N(²D)?+?D₂ reaction are in general good agreement with the experimental data at collision energy below 0.15?eV. The rotational state-resolved integral cross sections of N(²D)?+?H₂/HD/D₂ reactions are compared with experimental values for the first time, with the obtained values being in good agreement with the experimental data.     

Cross sections and asymmetries for the reaction from threshold to 1 GeV

Total cross sections, differential cross sections and asymmetries for the reaction from threshold to 1 GeV have been measured. The outgoing π⁰ was detected by a 4π neutral meson spectrometer. Our data are compared with the corresponding np→NNπ^± reactions. The isoscalar partial cross sections are extracted from the relevant total cross sections. They are significant throughout the whole energy range. Below the Δ-region, energy-integrated differential cross sections show a large anisotropy difference between the neutral and charged pion channels, respectively. A partial-wave fit shows that the initial T = 0 state is dominated by the ³D₁ wave in this energy region. Finally, predictions of phenomenological models give reasonable good account of the measured observables but cannot reproduce the sign of the asymmetries.     

Quantum-mechanical high temperature Equation of state: Perturbation theory with finite range Kac potential

Angular distribution measurements of reactive scattering of a supersonic potassium atom beam by a series of halogen and halomethane molecules are reported with initial kinetic energies E ～ 5–6 kcal mol^-1. Differential reaction cross sections for I₂, IBr, CH₂I₂ show decreased wide-angle scattering and decreased total reaction cross sections compared with thermal energies. The differential reaction cross section for CHI₃ is peaked in the forward direction (?=0°) but that for CBr₄ peaks sideways at ? ～ 40°. The variation in reaction dynamics is correlated with the potential energy curves of halomethane molecules and their anions as indicated by dissociative thermal electron attachment experiments.     

A Partial Wave Analysis of the Reaction π+p→ (π+π−π0) Δ++ at 16 GeV/c

A partial wave analysis of the 3π-system has been performed for the reaction π⁺p→ (π⁺π^?π⁰) Δ⁺⁺ (1232) at 16 GeV/c. Beside the well-established A₂⁰ (1300), the resonant state ω* with isospin I = 0 and spin-parity J^P = 3^? decaying mainly into (?π) has been found. Its mass and width have been determined to be M = (1.71 ± 0.03) GeV and Γ = (0.22 ± 0.10) GeV. The cross section for the reaction π⁺p→ ω* (1700) Δ⁺⁺ (1232) is σ = (12 ± 6) μb.     

Vibrational-rotational Einstein coefficients for HF/DF and HCl/DCl

The RKR potential functions have been combined with the best experimentally based dipole functions to calculate the Einstein coefficients for HF/DF and HCl/DCl. Calculations were done for the Δν = 1,2,3 transitions for a wide range of ν′ (?15 for HF/DF and ?8 for HCl/ DCl) and J′ (?25). Experimental tests involving comparison of P- and R-branch line intensities for high-J′ transitions of the HF (ν₁ → ν₀, ν₂ → ν₁ and ν₃ → ν₂ bands) and the Δν = 2 and Δν = 1 transitions for HF/DF and HCl are done to examine the reliability of the Einstein coefficients for the rotational and vibrational levels, respectively. Good agreement is obtained for HF/DF even for the high-J′ R-branch intensities which vary markedly with J′. But the data suggest improvement is needed in the dipole functions for HCl (and DCl).     

A quasi-classical trajectory study of the Cl + H<Subscript>2</Subscript> (D<Subscript>2</Subscript>) reaction on a new BW3 potential energy surface

Molecular reaction dynamics of Cl + H₂ (D₂) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method. Excitation functions, differential cross sections and angular distributions of HCl and DCl products have been calculated. The excitation functions of the Cl (²P_3/2) + n-H₂ and Cl(²P_3/2) + n-D₂ reactions are also studied. The results are compared with those of quasi-classical trajectory [M. Alagia et al.: Phys. Chem. Chem. Phys. 2 (2000); F. J. Aoiz et al.: J. Phys. Chem. 100 (1996)], quantum mechanical (QM) calculations [F. J. Aoiz et al.:J. Chem. Phys. 115 (2001)] and experimental data [S. H. Lee et al.: J. Chem. Phys. 110 (1999); F. Dong et al.: J. Chem. Phys. 115 (2001)]. Discussions are given to some new results.     

Total reaction and fusion cross sections at sub- and near-barrier energies for the system 7Li + 28Si

Fusion cross sections are extracted for the ⁷Li$ + $²⁸Si system, via reaction cross section and transfer measurements at sub- and near-barrier energies ( E _lab = 5.7 to 14MeV). The energy evolution of transfer to reaction cross section ratios is determined with the aid of CDCC calculations, which subsequently allows the deduction of fusion cross sections at sub- and near-barrier energies. It is shown that fusion can be well represented in a BPM context. Fusion cross sections are compared for the systems ⁷Li$ + $²⁸Si and ⁶Li$ + $²⁸Si, the latter studied previously, and are found to exhibit different strengths. Last, the direct channels determined at 13MeV, are found to be dominated by a 2n -transfer mechanism.     

Angular distributions of scattered excited muonic hydrogen atoms

Coulomb deexcitation differential cross sections of excited muonic hydrogen in collisions with the hydrogen atom are studied for the first time. In the fully quantum-mechanical close-coupling approach, both the differential cross sections for the nl → n′l′ transitions and l-averaged differential cross sections have been calculated for the initial exotic atom states with n = 2–6 at kinetic energies of E _cm = 0.01–15 eV and for scattering angles of ϑ_cm = 0°–180°. The vacuum polarization shifts of the ns states are taken into account. The differential cross sections of the elastic and Stark scattering obtained in the same approach are also presented. The main features of the calculated differential cross sections are discussed, and a strong anisotropy of Coulomb deexcitation cross sections is predicted. The text was submitted by the authors in English.     

Three-photon absorption spectroscopy: the L(1Φ3) and m(3II1) states of HCl and DCl

Analysis of (3+1) REMPI room temperature spectra by use of three-photon absorption modelling allowed, for the first time, identification and characterization of Ω = 3, Φ states (L(¹Φ₃)) in HCl and DCl and of the m(³II₁) state in DCl. Simulation analyses and determination of isotope shifts allowed evaluation of vibrational and rotational spectroscopic parameters for both states and both molecules. The mechanism of three-photon absorption in the m(³II₁) ← X(¹Σ⁺) transition is discussed.     

Dynamics studies of O+ + D2 reaction using the time-dependent wave packet method

Based on the potential energy surface (PES) reported by Li et al. (Phys. Chem. Chem. Phys. 20, 1039 (2018)), the initial state dynamics calculation of O⁺?+?D₂ (v?=?0, j?=?0) reaction was conducted using the time-dependent wave packet method with a second order split operator. Dynamics properties such as reaction probability, integral cross section, differential cross section, and distribution of products were calculated and compared with available experimental and theoretical results. The present integral cross section values were in good agreement with experimental results. In addition, the differential cross section indicates that the mechanism of the complex-formation reaction plays a dominant role during the reaction.     

a 0 + (980)-resonance production in the reaction pp → dπ + η close to the K\bar K threshold

The reaction pp → dπ ⁺ η has been measured at a beam energy of T _p = 2.65 GeV (p _p = 3.46 GeV/c) using the ANKE spectrometer at COSY-Julich. The missing-mass distribution of the detected dπ ⁺ pairs exhibits a peak around the η mass on top of a strong background of multipion pp → dπ ⁺(nπ) events. The differential cross section d ⁴ σ/dΩ_d dΩ _π ⁺ dp _d dp _π ⁺ for the reaction pp → dπ ⁺ η has been determined model independently for two regions of phase space. Employing a dynamical model for the a ₀ ⁺ production allows one then to deduce a total cross section of σ(pp → da ₀ ⁺ → dπ ⁺ η) = 1.1 ± 0.3_stat ± 0.7_syst μb for the production of π ⁺ η via the scalar a ₀ ⁺ (980) resonance and σ(pp → dπ ⁺ η) = 3.5 ± 0.3_stat ± 1.0_syst μb for the nonresonant production. Using the same model as for the interpretation of recent results from ANKE for the reaction , the ratio of the total cross sections is , which is in agreement with branching ratios in the literature. The text was submitted by the authors in English.     

The Proton NMR Assignment of 1-Aminocyclo-propane-1-carboxylic Acid

The two sets of diastereomeric hydrogen atoms cis and trans to the carboxylate of 1-aminocyclopropane-1-carboxylic acid (ACC) were differentiated by a ¹H-nmr study. The measurement of the ¹H-nmr spectrum of ACC at pH 3.8 during the successive addition of non-chiral lanthanide reagents such as Eu(NO₃)₃, Pr(NO₃)₃ or Gd(NO₃)₃ demonstrated that the hydrogen atoms cis to the carboxylate function of ACC resonate at δ=1.42 and that the hydrogen atoms trans to the carboxylate function of ACC resonate at δ=1.20. The mono-substituted cyclopropanes, cyclo-propanecarboxylic acid (CPC) and cyclopropyl-amine (CPA) were used in complementary lanthanide-reagent shift titrations along with the back titration of an ACC-Eu⁺⁺⁺ complex with DCl to further substantiate the assignment. This assignment allows for the non-destructive, nonisotopic diluting analysis of various biosynthetically derived deuterated ACC's formed from the corresponding deuterated S-adenosyl-L-methionine.     

Measurement and MIA analysis of the neutron differential cross section and polarization in the α-D break-up at 33 MeV c.m.

Differential cross sections at 0° and 20° and polarizations at 20° have been measured for the ²H(α, n) αp reaction at E_α = 100 MeV and the ⁴He(d, n) αp reaction at E_d = 50 MeV. Data have been analyzed by the Modified Impulse Approximation (MIA). Satisfactory agreement was obtained but some discrepancy remained in the analysis of polarization data.     

About estimations of a one-photon background in neutrino-oscillation experiments at low neutrino energies

The possible sources of one-photon radiation as a background for the quasi-elastic reaction ν _μ + n → μ⁻ + p are considered. They are relevant in experiments on determination of oscillation parameters at low neutrino energies (E _ν ∼ 1 GeV). The estimation for the cross section of the reaction ν _μ + n → μ ⁻ + p + γ is given at E _ν ^lab = 0.7 GeV as 0.65% of the corresponding cross section of quasielastic reaction. The mechanisms of quasi-elastic reaction are also considered at low neutrino energies on a quark level. The text was submitted by the authors in English.