Theory of molecule-surface scattering at thermal and hyperthermal energies

A theoretical model of molecule-surface scattering is developed which includes energy and momentum transfers between the surface and projectile for both translational and rotational motions and internal mode excitation for the projectile molecule. The translation and rotation motions are treated in the classical limit, while a quantum treatment for internal vibrational mode excitation is used. The results of calculations are compared with recent high-precision measurements of the scattering of a beam of C(2)H(2) molecules from a clean, ordered LiF(001) surface at energies of up to nearly 1 eV. The calculated results for angular distributions and rotational excitations are in good agreement with experiment.     

A modified coupled channel Born approximation applied to the study of the excitation of vibrational bands in deformed nuclei

A formalism based on the coupled channel Born approximation is presented. The treatment is applied to the study of weak direct processes in permanently deformed nuclei coexisting with the rotational excitations.The central idea consists in replacing the coupled-channel wave functions for the relative motion by the waves generated by an angle dependent S-matrix formalism. The resultant approximation is applied to vibrational excitations of deformed nuclei. Numerical results are shown for the excitation of the 3⁻ state in ¹⁵⁰Nd by 70.4 MeV ¹²C, and comparisons with coupled channels calculations are made.     

Quantum Equilibrium Distributions of Displacements and Momenta of Particles in Molecules and Solids

The quantum equilibrium distribution, ?Qm, of an arbitrary number, m, of momentum or displacement components is determined for atoms that are part of a polyatomic molecule or a solid. This is shown to be a multidimensional Gaussian distribution. Two cases are considered: (1) the motion of the system as a whole is given, (2) it is in itself determined by the statistical equilibrium conditions. In the first case we obtain distributions for the vibrational momenta and displacements and in the second for the total momenta, including the momenta of vibrational, translational and rotational motions. The distributions for momenta and displacements of one particle and for the maximum number of linearly independent components of momenta and displacements of all particles of the system are considered as particular cases. It is shown that the averaging of any function, F_m, depending on an arbitrary number, m, of components of displacements or momenta of particles, over the canonical ensemble is reduced to the integration of this function weighted by ?Qm over all its arguments between infinite limits.     

Energy transfer processes in linear triatomic molecule-solid surface collisions

The semiclassical stochastic trajectory method is extended to the study of rotational and vibrational transitions for linear triatomic molecules colliding with non-rigid solid surfaces. Rotational and vibrational motion are treated by quantum mechanics, translational motion by classical mechanics, and surface atom motion by the classical generalized Langevin equation. Self-consistent coupling of all motions is enforced via Ehrenfest's theorem. Calculations of the kinetic energy and gas temperature dependence of trapping probabilities, vibrational relaxation probabilities and final vibrational state distributions are presented for the CO₂-Ag(111) system at surface temperatures of 0 and 600 K. The trapping probabilities are greatly enhanced by the rotational motion and also vary to some degree with the initial vibrational state of the CO₂. Total vibrationally inelastic probabilities are on the order of 10⁻² for a single collision event with an initial state (00°1). For the initial state (01¹0) these are much larger, ~ 10⁻¹, due to the nature of bending mode motion. In conjunction with the large trapping probabilities, the mechanism of vibration to vibration, rotation, translation, phonon energy transfer can provide vibration relaxation probabilities in the range of those measured experimentally. A pseudo-selection rule for conservation of vibrational angular momentum is found.     

稀土区奇A核晕带存在从转动到振动形状演化的直接证据(英文)

原子核的形状演化效应是核结构研究的重要基础问题之一。通常认为,A=160质量区的奇A核位于大形变核区域,它们的激发态能谱将呈现出典型的转动激发特征。然而,基于E-GOS曲线方法,发现随着角动量的增加,该质量区奇A核的晕带具有显著地从转动激发演化成为振动激发的形状演化现象。此外,为深入理解原子核形状演化的微观机制,采用Total-Routhian-Surface（TRS）方法针对稀土区的奇A核进行了理论计算,结果表明,165Yb和157Dy同位素在低激发态时具有稳定的长椭形变,当角动量大于0.50 MeV后,核芯的四极形变显著减小并开始产生三轴形变。The phase transition of nuclei with increasing angular momentum (or spin) and excitation energy is one of the most fundamental topics of nuclear structure research. The odd-N nuclei with A ≈160 are widely considered belonging to the well-deformed region, and their excitation spectra are energetically favored to exhibit the rotational characteristics. In this work, however, the evidence suggesting that the nuclei changes from rotation to vibration along the yrast lines as a function of spin was found. The simple method, named as E-Gamma Over Spin (E-GOS) curves, would be used to discern the evolution from rotational to vibrational structure in nuclei for various spin ranges. Meanwhile, in order to understand the band structure properties of nuclei, theoretical calculations have been performed for the yrast bands of the odd-A rare-earth nuclei within the framework of the total routhian surface (TRS) model. The TRS plots predict that the 165Yb and 157Dy isotopes have large quadrupole shapes at low spin states. At higher rotational frequency (hω~ >0.50 MeV), a clear reduction of the quadrupole deformation is indicated by the present results, and the isotopes become rigid in the γ deformation.     

Macroscopic-microscopic calculations of ground state properties of superheavy nuclei

We systematically calculate the ground state properties of superheavy even-even nuclei with proton number Z=94–118. The calculations are based on the liquid drop macroscopic model and the microscopic model with the modified single-particle oscillator potential. The calculated binding energies and α-decay energies agree well with the experimental data. The reliability of the macroscopic-microscopic(MM)model for superheavy nuclei is confirmed by the good agreement between calculated results and experimental ones. Detailed comparisons between our calculations and M?ller’s are made. It is found that the calculated results also agree with M?ller’s results and that the MM model is insensitive to the microscopic single-particle potential. Calculated results are also compared with results from relativistic mean-field (RMF) model and from Skyrme-Hatree-Fock(SHF) model. In addition, half-lives, deformations and shape coexistence are also investigated. The properties of some unknown nuclei are predicted and they will be useful for future experimental researches of superheavy nuclei.     

Two-phonon states in doubly even nuclei with 30 ≦ Z ≦ 52

Results of a survey of energies of two-phonon states are presented. Systematic trends are extracted and parametrized with the anharmonic vibrator model. The doubly even nuclei with anomalous 0⁺ first excited states are fitted into a general pattern indicating profound influence of both proton and neutron shell closure on the lowering of the 0^+' state energies. A sharp transition from anharmonic vibrational to almost pure rotational motion in this nuclear region is suggested for nuclei with first excited 2⁺ state energy ≈ 130 keV. Such a possible transition and similar ones already well known in the rare earth and heavy element regions are well described by the model.     

Dynamic rotational characteristics of actinides on empirical approach

In the paper calculation of the moments of inertia for nuclei from the region 87 ≤ Z ≤ 100 and 130 ≤ N ≤ 156 was made in dependence on the angular momentum of their rotational states. The experimental values of the moments of inertia were calculated for rotational energy of the classic rotor in its quantum form, with the use of a simple formula. The moment of inertia term appearing in the formula was treated as a variable. The calculations were carried out on the basis of experimental data for the energies of the rotational levels for 51 bands built on ground states for even-even nuclei and for nuclei with odd mass number A. In addition, 30 rotational bands built on excited states were also analysed in the investigated region in case of even-even nuclei. For many bands and nuclei the considered dependence of the moment of inertia on angular momentum has been found in the analytical form by fitting polynomials to the experimental data. It turned out that obtained results for the moments of inertia made it possible to describe the energies of rotational levels with a relative deviation not greater or only slightly greater than 1%. In general, in the case of 12 bands of ground level the maximum relative deviation of obtained level energies is smaller than 1%.      

Rotational spectrum,structure and internal motions of the ethylene-OCS weakly bound dimer

The rotational spectra of five isotopomers of the ethylene-OCS dimer have been observed by Fourier transform microwave spectroscopy and its structure was determined. The dipole moment components and rotational constants for this complex are consistent with a stacked geometry in which the OCS lies above the ethylene molecular plane, approximately parallel to the C=C bond. Two internal motions of the monomer subunits split each rotational transition into four components. The larger tunneling splittings have been analysed to give a twofold barrier for the internal motion of the ethylene subunit about its c inertial axis of 16(3) cm^?1. The results are compared with calculations with a semi-empirical model employing electrostatic, dispersion and repulsion interactions.     

Systematics of spontaneous-fission barrier heights

Heights of (static) spontaneous-fission barriers of heaviest nuclei are calculated within a macroscopic—microscopic approach. Even—even nuclei with proton numbers Z = 96–120 are considered.     

Disturbances of Rotational Motions for String Models of Hadrons and the Stability Problem

Slight disturbances of a classical rotational motion (uniform rotation of a system) are considered for a relativistic string with massive ends and for the q-q-q and Y baryon string models. It is shown that for a string with massive ends this motion is stable in the linear approximation and the slight perturbations are representable by a series each term of which describes a standing wave of certain frequency. These modes make it possible to simulate various excited states of hadrons. At the same time, for the q-q-q and Y baryon string models the instability of rotational motions has been proved: exponentially growing modes have been detected in their perturbation spectra.     

Calculation of torsional and rotational raman spectra of hydrogen peroxide

We present calculated intensity distributions in torsional, rotational, and torsional-rotational Raman lines in spectra of hydrogen peroxide. Ab initio calculations of polarizability tensor components as functions of internal rotation angle were carried out in the HF/6-311G approximation. It is shown that the structure and transformational properties of the polarizability tensor components of hydrogen peroxide in extended molecular symmetry group G₄(EM) permit formation of purely rotational and torsional and rotational-torsional Raman spectra. Common expressions to calculate Raman line intensities governed by torsional and rotational motions of the non-rigid symmetric top molecule are obtained. The torsional components of the line intensities have been calculated by estimating the appropriate matrix elements. The contribution of rotational components has been calculated using the 3j-symbols technique.     

Energy exchange between vibration modes of a graphene nanoflake oscillator: Molecular dynamics study

We investigated the oscillatory behaviors of a square graphene-nanoflake (GNF) on a rectangular GNF via classical molecular dynamics simulations, and analyzed the energy exchange and the oscillation frequencies for three different modes. The simulation results using a model structure show that the GNF oscillator can be considered as a high frequency oscillator. As its initial velocity increases, its telescoping region increases, then its structural asymmetry along the axis due to own small rotation exerted asymmetric van der Waals (vdW) force on it, and finally, this asymmetric vdW force enhances its rotational motions during its axial translational motions. So the initial kinetic energy of the axial translational motion is changed into the energy of the orthogonal vibrational and the rotational motions. Its resonance frequencies are dependent on the aspect ratio of the bottom rectangular GNF, the difference between the lengths of the GNF oscillator and the bottom rectangular GNF, and the initial velocity.     

The analysis of rovibrational motion equations of a diatomic molecule in the linear regime

The motion equations of diatomic molecules are here extended from the absolute vibrational case to a more general and real rotational and vibrational (rovibrational) case. The rovibrational Hamiltonian is heuristically formed by substituting the respective number and angular momentum operators for the vibrational and rotational quantum numbers in the energy eigenvalues of a diatomic molecule which was first introduced by Dunham. The motion equations of observable quantities such as the position and linear momentum are then determined by implementing the well-known Heisenberg relation in quantum mechanics. We face with the second-order imaginary differential equations for describing the temporal variations of the relative position and the linear momentum of two oscillating atoms, which are coupled in the x–y horizontal plane. The possible rovibrational oscillations are distinguished by the three quantum numbers n, l and m associated with the energy and angular momentum quantities. It is finally demonstrated that the simultaneous solutions of rovibrational equations satisfy the energy conservation during all quantised oscillations of a diatomic molecule in space.     

Projected spectra of heavy nearly spherical odd-A nuclei

The energy spectra of heavy odd-A nuclei are investigated, using the angular momentum states projected from a BCS internal wave function with small value of deformation parameter. In this way the vibrational motion of spherical odd-mass nuclei can be studied in the frame-work of microscopic model. The results presented exhibit some similarity to the phenomeno-logical weak-coupling model of de-Shalit.     

Nuclear structure studies at Saha Institute of Nuclear Pysics using gamma detector arrays

In-beam gamma-ray spectroscopy, carried out at the Saha Institute of Nuclear Physics in the recent past, using heavy-ion projectiles from the pelletron accelerator centres in the country and multi-detector arrays have yielded significant data on the structure of a large number of nuclei spanning different mass regions. The experiments included the study of two-fold γγ-coincidence events for establishing decay schemes, directional correlation of oriented nuclei (DCO) for help in spin assignments and Doppler shift attenuation for lifetime information. The studies have led to the observation of rotational sequences of states in nuclei near closed shell in the mass A=110 region, vibrational spectra in nuclei with A ∼ 60, interplay between single-particle and collective modes of excitation in the doubly-odd bromine isotopes, decoupled bands with large quadrupole deformation in ⁷⁷Br, shape transition with rotational frequency within a band in ¹³⁵Pm and octupole collectivity in ¹⁵³Eu. Particle-rotor-model and cranked-shell-model calculations have been carried out to provide an understanding of the underlying nuclear structure.     

Persistence of rotational bands in a coupled SU(3) model

To understand better the emergence of rotational structures in a variety of situations, a model in which two SU(3) irreps are coupled via a quadrupole-quadrupole (Q·Q) interaction is considered. Strong coupling of different SU(3) irreps gives rise to low-lying rotor bands. We study the excited bands that occur and the perturbation effects of the rotational decoupling. Persistence of rotational-like bands for a large range of coupling strengths is observed. However, although for very weak interaction strengths the electromagnetic transition rates are consistent with those of the rotor model, the excitation energy ratios look more vibrational, a phenomenon which has been observed in many nuclei.