Potential energy surfaces of ozone in the ground state

Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q {\it ab initio} calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C离解能;空气;能量表面;地面ozone, potential energy surface, barrier, dissociation energyProject supported by the National Natural Science Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No~2006A131).2006-10-08Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C2v symmetry in the ground state is described by the simplified Sorbie-Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O3 in the ground state, with a bond angle （θ） fixed, and the contour of O3 potential for O rotating around O1-O （R1）, with O1-O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.     

Kr-CS2体系势能面及束缚态能级的理论研究

本文采用单双迭代(包括非迭代三重激发)耦合簇CCSD(T)方法,对C、S原子采用aug-cc-PVTZ基组,对Kr原子采用cc-PVTZ –DK基组,并且加上中心键函数(3s3p2d2f1g),计算得到Kr-CS2体系的势能面。该势能面为T型结构,存在一个全局极小值和两个等价的局域极小值。全局极小值位于R =7.05 a0,θ= 90°处,势能值为-396.194 cm-1。两个局域极小值分别位于R = 10.15 a0,θ= 0°和180°处,势能为-243.647 cm-1。利用该势能面,通过数值求解相应的薛定谔方程,计算得出体系J≤10的束缚态能级及微波谱跃迁频率,并通过跃迁频率拟合得到相应的光谱常数。     

Theoretical study of the structure and analytic potential energy function for the ground state of the PO2 molecule

In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD（T）, and QCISD（T） methods in conjunction with the 6-311＋＋G（3df, 3pd） and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311＋＋G（3df, 3pd） method can give better energy calculation results for the PO2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2A1. The equilibrium parameters of the structure are Rp-o = 0.1465 am, ZOPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency Ul = 386 cm-1, symmetric stretching frequency v2 = 1095 cm-1, and asymmetric stretching frequency ua = 1333 em-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.     

Ground state properties and potential energy surfaces of ~(270)Hs from multidimensionally-constrained relativistic mean field model

We study the ground state properties,potential energy curves and potential energy surfaces of the superheavy nucleus 270Hs by using the multidimensionally-constrained relativistic mean-field model with the efFective interaction PC-PK1.The binding energy,size and shape as well as single particle shell structure corresponding to the ground state of this nucleus are obtained.270Hs is well deformed and exhibits deformed doubly magic feature in the single neutron and proton level schemes.One-dimensional potential energy curves and two-dimensional potential energy surfaces are calculated for 270Hs with various spatial symmetries imposed.We investigate in detail the effects of the reflection asymmetric and tri axial distortions on the fission barrier and fission path of 270Hs.When the axial symmetry is imposed,the reflection symmetric and reflection asymmetric fission barriers both show a double-hump structure and the former is highe匚However,when tri axial shapes are allowed the reflection symmetric barrier is lowered very much and then the reflection symmetric fission path becomes favorable.     

On the structure and multipole moments of axially symmetric stationary metrics

The structure of the stationary metrics [1], generated from Laplace’s solutions as seed, is investigated. The expressions for the equatorial and polar circumferences, the surface area of the event horizon, location of singular points and the Gaussian curvatures of the metrics [1] are derived and their variations with the field parameter α₀ are studied. The multipole moments are calculated with the help of coordinate invariant Geroch-Hansen technique. These investigations expose some interesting properties of the metrics, some of which are known in the literature and some deserve a new interpretation.     

推广的液滴模型对超重核288115及其α衰变链性质的研究

运用推广的液滴模型来确定新核素²⁸⁸115及其α衰变链上核的衰变位垒, 采用量子力学中处理α衰变的WKB方法, 对该链上各原子核的α衰变半寿命进行了研究．计算结果表明推广的液滴模型结合WKB方法可以很好地在超重区符合α衰变半寿命的实验值. 同时把推广的液滴模型的计算结果和采用密度相关的M3Y微观核力的结果做了详细的比较, 宏观模型(推广的液滴模型)和微观模型(密度相关的M3Y微观核力)计算的α衰变半寿命以及实验值三者之间的符合是对新核素²⁸⁸115及其α衰变链上核半寿命很好的检验.     

Rotational energy surface and quasiclassical analysis of the rotational energy level cluster formation in the ground vibrational state of PH3

We report and substantiate a method for constructing the rotational energy surface (RES) of a molecule as a pure classical object. For an arbitrary molecule we start from the potential energy surface rather than from a conventional “effective Hamiltonian”. The method is used for constructing the RES of the PH₃ molecule in its ground vibrational state. We have used an ab initio potential energy surface [D. Wang, Q. Shi, Q.-S. Zhu, J. Chem. Phys. 112 (2000) 9624-9631; S.N. Yurchenko, M. Carvajal, P. Jensen, F. Herregodts, T.R. Huet, Chem. Phys. 290 (2003) 59-67.]. The shape of the RES is shown not to change for J from 0 to 120. The procedure of quasiclassical quantization of the RES was also undertaken, yielding a set of quasiclassical critical values of the angular momentum. The results explain the structure of quantum rotational energy levels obtained by variational calculations [S.N. Yurchenko, W. Thiel, S. Patchkovskii, P. Jensen, Phys. Chem. Chem. Phys. 7 (2005) 573-582].     

Theoretical study of structure and analytic potential energy function for the ground state of PO2 molecule

In this paper, the energy, the equilibrium geometry, and the harmonic frequency of the ground electronic state of PO₂ are computed using B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO₂ molecule. It is shown that the ground state of the PO₂ molecule has C_2v symmetry and its ground electronic state is X²A₁. The equilibrium parameters of the structure are R_P-O=0.1465 nm, d=19.218 eV. The bent vibrational frequency ν₁=386 cm^-1, the symmetric stretching frequency ν₂=1095 cm^-1, and the asymmetric stretching frequency ν₃=1333 cm^-1 are obtained. On the basis of atomic and molecular reaction statics, the reasonable dissociation limit for the ground state of the PO₂ molecule is determined. Then the analytic potential energy function of the PO₂ molecule is first derived by using the many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO₂ molecule.     

Application of microscopic transport model in the study of nuclear equation of state from heavy ion collisions at intermediate energies

The equation of state (EOS) of nuclear matter, i.e., the thermodynamic relationship between the binding energy per nucleon, temperature, density, as well as the isospin asymmetry, has been a hot topic in nuclear physics and astrophysics for a long time. The knowledge of the nuclear EOS is essential for studying the properties of nuclei, the structure of neutron stars, the dynamics of heavy ion collision (HIC), as well as neutron star mergers. HIC offers a unique way to create nuclear matter with high density and isospin asymmetry in terrestrial laboratory, but the formed dense nuclear matter exists only for a very short period, one cannot measure the nuclear EOS directly in experiments. Practically, transport models which often incorporate phenomenological potentials as an input are utilized to deduce the EOS from the comparison with the observables measured in laboratory. The ultrarelativistic quantum molecular dynamics (UrQMD) model has been widely employed for investigating HIC from the Fermi energy (40 MeV per nucleon) up to the CERN Large Hadron Collider energies (TeV). With further improvement in the nuclear mean-field potential term, the collision term, and the cluster recognition term of the UrQMD model, the newly measured collective flow and nuclear stopping data of light charged particles by the FOPI Collaboration can be reproduced. In this article we highlight our recent results on the studies of the nuclear EOS and the nuclear symmetry energy with the UrQMD model. New opportunities and challenges in the extraction of the nuclear EOS from transport models and HIC experiments are discussed.     

Theoretical study of the structure and analytic potential energy function for the ground state of the PO₂ molecule

In this paper, the energy, equilibrium geometry, and harmonic frequency of the ground electronic state of PO2 are computed using the B3LYP, B3P86, CCSD(T), and QCISD(T) methods in conjunction with the 6-311++G(3df, 3pd) and cc-pVTZ basis sets. A comparison between the computational results and the experimental values indicates that the B3P86/6-311++G(3df, 3pd) method can give better energy calculation results for the PO 2 molecule. It is shown that the ground state of the PO2 molecule has C2v symmetry and its ground electronic state is X2 A1 . The equilibrium parameters of the structure are R P O = 0.1465 nm, ∠OPO = 134.96°, and the dissociation energy is Ed = 19.218 eV. The bent vibrational frequency ν 1 = 386 cm-1 , symmetric stretching frequency ν 2 = 1095 cm-1 , and asymmetric stretching frequency ν 3 = 1333 cm-1 are obtained. On the basis of atomic and molecular reaction statics, a reasonable dissociation limit for the ground state of the PO2 molecule is determined. Then the analytic potential energy function of the PO2 molecule is derived using many-body expansion theory. The potential curves correctly reproduce the configurations and the dissociation energy for the PO2 molecule.     

Frontiers and challenges of the nuclear shell model

Two recent developments of the nuclear shell model are presented. One is a breakthrough in computational feasibility owing to the Monte Carlo Shell Model (MCSM). By the MCSM, the structure of low-lying states can be studied with realistic interactions for a wide, nearly unlimited basically, variety of nuclei. The magic numbers are the key concept of the shell model, and are shown to be different in exotic nuclei from those of stable nuclei. Its novel origin and robustness will be discussed. Received: 1 May 2001 / Accepted: 4 December 2001     

Unconventional field and angle dependences of the Shubnikov-de Haas oscillations spectra in the quasi two-dimensional organic superconductor (BEDO-TTF) 2ReO 4H 2O

We report on the inter-layer oscillatory conductance of the two-dimensional organic superconductor (BEDO-TTF)₂ReO₄H₂O measured in static and pulsed magnetic fields of up to 15 and 52 T, respectively. In agreement with previous in-plane studies, two Shubnikov-de Haas oscillation series linked to the two electron and the hole orbits are observed. The influence of the magnitude and orientation of the magnetic field with respect to the conducting plane is studied in the framework of the conventional two- and three-dimensional Lifshits-Kosevich (LK) model. Deviations of the data from this model are observed in low fields strongly tilted with respect to the normal to the conducting plane. In this latter case, the observed behaviour is consistent with an unexplained lowering of the cyclotron effective mass. At high magnetic field, the oscillatory data could have been compatible with the occurrence of a magnetic breakdown orbit built from the hole and electron orbits. However, the increase of the cyclotron effective mass, linked to the electron orbits, as the magnetic field increases above ∼12 T is consistent with a field-induced phase transition. In the lower field range, where the conventional LK model holds, the analysis of the angle dependence of the oscillations amplitude suggests significant renormalisation of the effective Landé factor. Received 22 August 2000 and Received in final form 20 December 2000     

On-site repulsion as the source of pairing in carbon nanotubes and intercalated graphite

We show that different non-conventional superconductors have one fundamental feature in common: pair eigenstates of the Hamiltonian are repulsion-free, the W = 0 pairs. In extended Hubbard models, pairing can occur for reasonable parameter values. For (N, N) nanotubes the binding energy of the pair depends strongly on the filling and decreases towards a reduced but nonzero value for the graphite sheet N → ∞. Received 13 July 2002 Published online 29 November 2002     

Kinetic energy and charge state effects in the X-ray emission of Mo surface induced by Xe q + ( q = 25, 29) ions

L-shell X-ray spectra of Mo surface induced by Xe²⁵⁺ and Xe²⁹⁺ were measured. The X-ray intensity was obtained in the kinetic energy range of the incident ions from 350 to 600 keV. The relationship of X-ray intensity with kinetic energy of the projectile and its charge state were studied, and the simple explanation was given. Supported by the Science and Technology Ministry Foundation of China (Grant No. 2002CCA00900) and the Foundation of National Key Laboratory of Vacuum & Cryogenics Technology and Physics     

Surface chemistry and catalysis of oxide model catalysts from single crystals to nanocrystals

Fundamental understandings of surface chemistry and catalysis of solid catalysts are of great importance for the developments of efficient catalysts and corresponding catalytic processes, but have been remaining as a challenge due to the complex nature of heterogeneous catalysis. Model catalysts approach based on catalytic materials with uniform and well-defined surface structures is an effective strategy. Single crystals-based model catalysts have been successfully used for surface chemistry studies of solid catalysts, but encounter the so-called “materials gap” and “pressure gap” when applied for catalysis studies of solid catalysts. Recently catalytic nanocrystals with uniform and well-defined surface structures have emerged as a novel type of model catalysts whose surface chemistry and catalysis can be studied under the same operational reaction condition as working powder catalysts, and they are recognized as a novel type of model catalysts that can bridge the “materials gap” and “pressure gap” between single crystals-based model catalysts and powder catalysts. Herein we review recent progress of surface chemistry and catalysis of important oxide catalysts including CeO₂, TiO₂ and Cu₂O acquired by model catalysts from single crystals to nanocrystals with an aim at summarizing the commonalities and discussing the differences among model catalysts with complexities at different levels. Firstly, the complex nature of surface chemistry and catalysis of solid catalysts is briefly introduced. In the following sections, the model catalysts approach is described and surface chemistry and catalysis of CeO₂, TiO₂ and Cu₂O single crystal and nanocrystal model catalysts are reviewed. Finally, concluding remarks and future prospects are given on a comprehensive approach of model catalysts from single crystals to nanocrystals for the investigations of surface chemistry and catalysis of powder catalysts approaching the working conditions as closely as possible.