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Analytic Morse/long-range potential energy surfaces and “adiabatic-hindered-rotor” treatment for a symmetric top-linear molecule dimer:a case study of CH3F-H2

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Analytic Morse/long-range potential energy surfaces and “ad...

Sensitivity impacts owing to the variations in the type of zero-range pairing forces on the fission properties using the density functional theory

第十三届全国量子化学会议

作者： Xiao-Long Zhang Yong-Tao Ma Hui Li Institute of Theoretical Chemistry Jilin University

Morse/long-range(MLR) potential energy function is a very flexible form which explicitly incorporates the theoretically predicted inverse-power-sum long-range tail, is smooth and differentiable everywhere, and includes the well depth De, equilibrium distance Re,and long-range interaction coefficients Cm as explicit parameters. This form has been successfully used for atom-atom, linear-atom,linear-linear, nolinear-atom complexes. Here, we first extend this model for nolinear-linear case and is applied to CHF-H system. A six-dimensional ab initio potential energy surface(PES) for CHF-H that explicitly incorporates dependence on the Q3 stretching normal mode of the CH F molecule and are parametrically dependent on the other averaged intramolecular coordinates have been calculated. The analytical five-dimensional PESs for v(CHF)=0 and 1 are obtained by least-squares fitting the vibrationally averaged potentials to the Morse/Long-Range potential function form. These fit to 25015 points have root-mean-square(RMS) deviations of 0.74cm, and 0.082cm in the van der Waals minimum region of the interaction. To confirm our five dimensional PES, a recent successful adiabatic-hindered-rotor treatment for parahydrogen pH in(CO, CO, HO)-H complexes has been used. Energies and wave functions of the discrete rovibrational levels of CHF–pH complexes are also obtained from the adiabatic 3D potential.

关键词： potential energy surfaces Reduced-dimension treatment Infrared spectra

来源： cnki会议评论

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Nuclear Science and Techniques 2024年第3期35卷 198-207页

作者： Yang Su Ze-Yu Li Li-Le Liu Guo-Xiang Dong Xiao-Bao Wang Yong-Jing Chen China Nuclear Data Center China Institute of Atomic EnergyBeijing 102413China School of Science Huzhou UniversityHuzhou 313000China

Using the Skyrme density functional theory,potential energy surfaces of^(240)Pu with constraints on the axial quadrupole and octupole deformations(q_(20)and q_(30))were *** volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov *** in the least-energy fission path,fission barrier,pairing energy,total kinetic energy,scission line,and mass distribution of the fission fragments based on the different forms of the pairing forces were analyzed and *** fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap *** results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing *** on the investigation of the neutron-induced fission of^(239)Pu,among the volume,mixed,and surface pairing forces,the mixed pairing force presented a good reproduction of the experimental data.

关键词： Nuclear fission Density functional theory Pairing force potential energy surfaces Fission fragment distribution

Ab initio potential energy surface and anharmonic vibration spectrum of NF_(3)^(+)

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Chinese Physics B 2024年第1期33卷 327-333页

作者：陈艳南徐建刚范江鹏马双雄郭甜张云光 School of Science Xi'an University of Posts and TelecommunicationsXi'an 710121China

potential energy surfaces(PESs), vibrational frequencies, and infrared spectra are calculated for NF_(3)^(+) using ab initio calculations, based on UCCSD(T)/cc-p VTZ combined with vibrational configuration interaction(VCI). Based on an iterative algorithm, the surfaces(SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q_(6) symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF_(3)^(+) are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared *** antisymmetric stretching ν_(5) and symmetric stretching ν_(6) exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory.

关键词： ab initio methods potential energy surfaces vibration frequencies coupled resonance infrared spectra

Theoretical Study of Isotopic Effect of Oxygen Atom on the Stereodynamics for the O（^3P）＋ D2 → OD ＋ D Reaction

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Chinese Physics Letters 2010年第12期27卷 46-49页

作者：刘世莉石英 Institute of Atomic and Molecular Physics dilin University Changchun 130012

Quasi-classical trajectory theory is used to study the isotope effect of oxygen atoms on the vector correlations in the O（^3P）＋ D reaction at a collision energy of 25kcal/mol using accurate potential energy surface of the 3A＇ triplet state. The distributions of p（θr） and the distribution of dihedral angel p（φr） as well as p（θr,φr） are calculated. Moreover, four polarization-dependent generalized differential cross sections （PDDCSs） of product are presented in the center-of-mass frame. The results indicate that the polarization of the product presents different characters for the isotope effect of oxygen atoms. Isotopic substitute can cause obviously different effects on the four PDDCSs.

关键词： OXYGEN isotopes REACTION mechanisms (Chemistry) potential energy surfaces DIFFERENTIAL cross sections VECTOR analysis ATOMS

Multiphoton ionization and dissociation of CH_3I at 266 and 355 nm

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Chinese Optics Letters 2007年第6期5卷 315-317页

作者：李丽孔祥和张树东 Department of Physics Qufu Normal University

The mechanisms of multiphoton ionization （MPI） and dissociation of CH3I have been studied using time- of-flight （TOF） mass spectrometer at 266 and 355 nm. MPI mass spectrum at 266 nm consists mostly of fragment ions. This is consistent with a neutral-fragment photoionization mechanism in which rapid one-photon dissociation occurs from the repulsive potential energy surface followed by MPI of neutral photofragments. The observation of parent ions at 355-nm excitation is indicative of parent-ionic ladder mechanism in which the parent ions are produced directly by two-photon excitation resonantly excited to Rydberg C state and then ionized through additional one-photon absorption to produce CH3I＋. Fragment ions are produced by dissociation of CH3I^＋.

关键词： Mass spectrometers Photodissociation potential energy surfaces

Elastic Scattering of 6He ＋ p at 82.3 MeV/nucleon

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Chinese Physics Letters 2010年第9期27卷 65-68页

作者： FAISAL Jamil-Qureshi 楼建玲叶沿林曹中鑫江栋兴郑涛华辉李智焕李湘庆葛愉成庞丹阳李奇特肖军吕林辉乔锐游海波陈瑞九卢飞 Sakurai H Otsu H Nishimura M Sakaguchi S Baba H Togano Y Yoneda K 李琛王硕王赫李阔昂 Nakamura T Nakayama Y Kondo Y Deguchi S Satou Y Tshoo K H School of Physics and State Key Laboratory of Nuclear Physics and Technology Peking University Beijing 100871 RIKEN 2-1Hirosawa Wako Saitama 351-0198 Japan Institute of Modern Physics Chinese Academy of Sciences Lanzhou 730000 Department of Physics Tokyo Institute of Technology Japan School of Physics Seoul NationM University Korea

Differential cross sections for the elastic scattering of halo nucleus 6He on proton target were measured at 82.3 MeV/u. The experimental results axe well reproduced by optical model calculations using global potential KD02 with a reduction of the depth of real volume part by a factor of 0.7. A systematic analysis shows that this behavior might be related to the weakly bound property of unstable nuclei.

关键词： ELASTIC scattering PARTICLES (Nuclear physics) DIFFERENTIAL cross sections NUCLEAR optical models PROTONS NUCLEAR physics potential energy surfaces

Configurational Entropy, Diffusivity and potential energy Landscape in Liquid Argon

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Chinese Physics Letters 2009年第1期26卷 220-222页

作者：段永平马丛笑李佳云李丛王丹李美丽孙民华 Heilongjiang Key Laboratory for Advanced Functional Materials and Excited State Process School of Physics and Electronic Engineering Harbin Normal University Harbin 150025

The configurational entropy, diffusion eoefficient, dynamics and thermodynamics fragility indices of liquid argon are calculated using molecular dynamics simulations at two densities. The relationship between dynamics and thermodynamics properties is studied. The diffusion coefficient depends linearly on configurational entropy, which is consistent with the hypothesis of Adam Gibbs. The consistence of dynamics and thermodynamics fragility indices demonstrates that dynamical behaviour is governed by thermodynamics behaviour in glass transition of liquid argon.

关键词： LIQUID argon ENTROPY DIFFUSION potential energy surfaces THERMODYNAMICS MOLECULAR dynamics

Tensor Force Effect on Shape Coexistence of N = 28 Neutron-Rich Isotones

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Chinese Physics Letters 2014年第10期31卷 34-36页

作者：王艳召顾建中于国梁侯召宇 Department of Mathematics and Physics Shijiazhuang TieDao University Shijiazhuang 050043 China Institute of Atomic energy Beijing 102413 Department of Mathematics and Physics North China Electric Power University Baoding 071003

The tensor force effect on potential energy surfaces of the N = 28 neutron-rich isotones is investigated by using the deformed Skyrme Hartree-Fock-Bogoliubov approach with the T22 interaction. It is found that, without the tensor force, ^40Mg and ^46At have prolate and spherical ground states, respectively. The ground states of ^42Si and ^44S are oblate. The shape coexistence in ^40Mg, ^42Si and ^44S is evident. However, the ground state deformations of these isotones are not changed and the shape coexistence in ^42Si and ^44S vanishes when the tensor force is switched on. Taking ^42Si as an example, the disappearance of the shape coexistence is understood by analyzing the tensor force effect on the shell correction energies.

关键词： potential energy surfaces CALCULUS of tensors GRAVITATIONAL potential GROUND state (Quantum mechanics) DEFORMATIONS (Mechanics)

Bosons or Fermions in 1D Power potential Trap with Repulsive Delta Function Interaction

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Chinese Physics Letters 2010年第9期27卷 54-56页

作者：马中骐杨振宁 Institute of High energy Physics Chinese Academy of Sciences Beijing 100049 Center for Advanced Study Tsinghua University Beijing 100084 Institute of Theoretical Physics Chinese University of Hong Kong Hong Kong

We study the ground state of a 1D many Boson or Fermion system with repulsive delta function interparticle interaction trapped in an external potential V （x） =｜x｜a/2 where a 〉 0.

关键词： BOSONS TRAPPED-particle instabilities potential energy surfaces FUNCTIONAL analysis QUANTUM statistics MATHEMATICAL analysis