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 calculated.The volume-like and surface-like pair...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 calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations 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 discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based 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.展开更多
In this study,a microscopic method for calculating the nuclear level density(NLD)based on the covariant density functional theory(CDFT)is developed.The particle-hole state density is calculated by a combinatorial meth...In this study,a microscopic method for calculating the nuclear level density(NLD)based on the covariant density functional theory(CDFT)is developed.The particle-hole state density is calculated by a combinatorial method using single-particle level schemes obtained from the CDFT,and the level densities are then obtained by considering collective effects such as vibration and rotation.Our results are compared with those of other NLD models,including phenomenological,microstatisti-cal and nonrelativistic Hartree–Fock–Bogoliubov combinatorial models.This comparison suggests that the general trends among these models are essentially the same,except for some deviations among the different NLD models.In addition,the NLDs obtained using the CDFT combinatorial method with normalization are compared with experimental data,including the observed cumulative number of levels at low excitation energies and the measured NLDs.The CDFT combinatorial method yields results that are in reasonable agreement with the existing experimental data.展开更多
Nuclear magnetic moment is an important physical variable and serves as a useful tool for the stringent test of nuclear models. For the past decades, the covariant density functional theory and its extension have been...Nuclear magnetic moment is an important physical variable and serves as a useful tool for the stringent test of nuclear models. For the past decades, the covariant density functional theory and its extension have been proved to be successful in describing the nuclear ground-states and excited states properties. However, a long-standing problem is its failure to predict magnetic moments. This article reviews the recent progress in the description of the nuclear magnetic moments within the covariant density functional theory. In particular, the magnetic moments of spherical odd-A nuclei with doubly closed shell core plus or minus one nucleon and deformed odd-A nuclei.展开更多
To study the neutron-induced fission of^(239)Pu,potential energy surface(PES)calculations were performed using zero and finite-temperature density functional theory(FT-DFT)with the Skyrme force.The energy of the incid...To study the neutron-induced fission of^(239)Pu,potential energy surface(PES)calculations were performed using zero and finite-temperature density functional theory(FT-DFT)with the Skyrme force.The energy of the incident neutron was simulated by the temperature of the FT-DFT.The variations of the least-energy fission path,fission barrier,total kinetic energy,scission line,and mass distribution of fission fragments with the incident neutron energy were analyzed.It was learned that an increase in the temperature lowers the barrier height,the isomericstate energy,and the ridge between symmetric and asymmetric fission valleys.Additionally,the gaps of the single particle levels become smaller with an increase in the temperature.As the temperature increases,the pre-fission region shrinks,and the scission occurs at smaller deformation around the symmetric fission channel.At low temperatures,the pairing correlations in the collective space are similar to those in zero-temperature DFT,and when the temperature is T>0.3 MeV,the pairing gaps decrease rapidly.Two different methods were used to calculate the fission yields of the neutron-induced fision^(239)Pu(n,)with different incident neutron energies,in the framework of timedependent generator coordinate method(TDGCM).One way to calculate the fission yield of^(239)Pu(n,f)is to solve the collective equation of the TDGCM by using the PES from the FT-DFT with the corresponding temperature.The other involves using the PES from the zero-temperature DFT and adjusting the initial collective energy of the wave packet in the TDGCM according to the incident neutron energy.For the cases of the lower incident neutron energies,these two methods gave similar results and reproduced the experimental peak and width of fission fragment distribution.However,for the highest incident neutron energy considered in this study,the results from the TDGCM using the PES from zero-temperature DFT deviated explicitly from the experimental data,whereas those obtained by using the PES from FT-DFT remained close to the experimental data.This indicated that,with the increase in the incident neutron energy,the shell structure of the compound nuclei changed explicitly;thus,it may not be effective to use the PES from zero-temperature to perform the fission dynamic calculation.展开更多
Nuclear masses of even-even nuclei with the proton number 8≤Z≤50(O to Sn isotopes)from the proton drip line to neutron drip line are investigated using the triaxial relativistic Hartree-Bogoliubov theory with the re...Nuclear masses of even-even nuclei with the proton number 8≤Z≤50(O to Sn isotopes)from the proton drip line to neutron drip line are investigated using the triaxial relativistic Hartree-Bogoliubov theory with the relativistic density functional PC-PK1.Further,the dynamical correlation energies(DCEs)associated with the rotational motion and quadrupole-shaped vibrational motion are taken into account by the five-dimensional collective Hamiltonian(5DCH)method.The root-mean-square deviation with respect to the experimental masses reduces from 2.50 to 1.59 MeV after the consideration of DCEs.The inclusion of DCEs has little influence on the position of drip lines,and the predicted numbers of bound even-even nuclei between proton and neutron drip lines from O to Sn isotopes are 569 and 564 with and without DCEs,respectively.展开更多
2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols were investigated employing experimental and density functional theory （DFT） method at B3LYP/6-31G （d） level. The structure of syn-2,4-di-p-tolylpentane-2,4...2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols were investigated employing experimental and density functional theory （DFT） method at B3LYP/6-31G （d） level. The structure of syn-2,4-di-p-tolylpentane-2,4-diol （2b） was characterized by X-ray diffraction and compared with the crystal structures of anti- and syn-2,4-diphenylpentane-2,4-diols （la and lb）. X-ray diffraction indicates that inter and intra-molecular hydrogen bonds are formed in the crystal structures. There is n-n staking interaction in lb and 2b. Good linear correlations and similar results are found between the experimental 1H and 13C NMR chemical shifts （6~exp） and GIAO （Gauge Independent Atomic Orbital） method calculated magnetic isotropic shielding tensors （acalc）. HOMO and LUMO molecular orbitals were calculated at the same levels with the different results. UV-vis absorption spectra of the compounds were recorded in EtOH, MeCN, n-BuOH and cyclohexane with different dielectric constants. It is found that the solvent effect is obvious when e is 24.85（EtOH）, 35.69（MeCN） and it is weak when e is decreased to 17.33（n-BuOH）, 1.18 （cyclohexane）.展开更多
Tje global dynamical correlation energies for 575 even even nuclei with proton numbers ranging from Z = 8 to Z = 108 calculated with the covariant density functional theory using the PC-PK1 parametrization are present...Tje global dynamical correlation energies for 575 even even nuclei with proton numbers ranging from Z = 8 to Z = 108 calculated with the covariant density functional theory using the PC-PK1 parametrization are presented. The dynamical correlation energies include the rotational correction energies obtained with the cranking approximation and the quadrupole vibrational correction energies. The systematic behavior of the present correlation energies is in good agreement with that obtained from the projected generator coordinate method using the SLy4 Skyrme force although our values are systematically smaller. After including the dynamical correlation energies, the root- mean-square deviation predicted by the PC-PK1 for the 575 even-even nuclei masses is reduced from 2.58 MeV to 1.24 MeV.展开更多
The ground-state properties,especially the magnetic moments,of odd-A aluminum isotopes have been studied and well reproduced in covariant density functional theory after considering the rotational coupling.The present...The ground-state properties,especially the magnetic moments,of odd-A aluminum isotopes have been studied and well reproduced in covariant density functional theory after considering the rotational coupling.The present calculations support the rotational structure in the ground state of odd-A aluminum isotopes,i.e.the ground state 5/2^+is built on the intrinsic state 5/2[202].In addition,the contribution from the time-odd fields is also discussed.展开更多
基金supported by the National Key R&D Program of China(No.2022YFA1602000)National Natural Science Foundation of China(Nos.12275081,U2067205,11790325,and U1732138)the Continuous-support Basic Scientific Research Project。
文摘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 calculated.The volume-like and surface-like pairing forces,as well as a combination of these two forces,were used for the Hartree–Fock–Bogoliubov approximation.Variations 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 discussed.The fission dynamics were studied based on the timedependent generator coordinate method plus the Gaussian overlap approximation.The results demonstrated a sensitivity of the mass and charge distributions of the fission fragments on the form of the pairing force.Based 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.
基金supported by the Natural Science Foundation of Jilin Province(No.20220101017JC)National Natural Science Foundation of China(No.11675063)Key Laboratory of Nuclear Data Foundation(JCKY2020201C157).
文摘In this study,a microscopic method for calculating the nuclear level density(NLD)based on the covariant density functional theory(CDFT)is developed.The particle-hole state density is calculated by a combinatorial method using single-particle level schemes obtained from the CDFT,and the level densities are then obtained by considering collective effects such as vibration and rotation.Our results are compared with those of other NLD models,including phenomenological,microstatisti-cal and nonrelativistic Hartree–Fock–Bogoliubov combinatorial models.This comparison suggests that the general trends among these models are essentially the same,except for some deviations among the different NLD models.In addition,the NLDs obtained using the CDFT combinatorial method with normalization are compared with experimental data,including the observed cumulative number of levels at low excitation energies and the measured NLDs.The CDFT combinatorial method yields results that are in reasonable agreement with the existing experimental data.
文摘Nuclear magnetic moment is an important physical variable and serves as a useful tool for the stringent test of nuclear models. For the past decades, the covariant density functional theory and its extension have been proved to be successful in describing the nuclear ground-states and excited states properties. However, a long-standing problem is its failure to predict magnetic moments. This article reviews the recent progress in the description of the nuclear magnetic moments within the covariant density functional theory. In particular, the magnetic moments of spherical odd-A nuclei with doubly closed shell core plus or minus one nucleon and deformed odd-A nuclei.
基金Supported by the National Natural Science Foundation of China(11790325,12275081,11790320,11790321,11961131010,11605054,12105369,12147219,12047568)the Continuous Basic Scientific Research Project(WDJC-2019-09)。
文摘To study the neutron-induced fission of^(239)Pu,potential energy surface(PES)calculations were performed using zero and finite-temperature density functional theory(FT-DFT)with the Skyrme force.The energy of the incident neutron was simulated by the temperature of the FT-DFT.The variations of the least-energy fission path,fission barrier,total kinetic energy,scission line,and mass distribution of fission fragments with the incident neutron energy were analyzed.It was learned that an increase in the temperature lowers the barrier height,the isomericstate energy,and the ridge between symmetric and asymmetric fission valleys.Additionally,the gaps of the single particle levels become smaller with an increase in the temperature.As the temperature increases,the pre-fission region shrinks,and the scission occurs at smaller deformation around the symmetric fission channel.At low temperatures,the pairing correlations in the collective space are similar to those in zero-temperature DFT,and when the temperature is T>0.3 MeV,the pairing gaps decrease rapidly.Two different methods were used to calculate the fission yields of the neutron-induced fision^(239)Pu(n,)with different incident neutron energies,in the framework of timedependent generator coordinate method(TDGCM).One way to calculate the fission yield of^(239)Pu(n,f)is to solve the collective equation of the TDGCM by using the PES from the FT-DFT with the corresponding temperature.The other involves using the PES from the zero-temperature DFT and adjusting the initial collective energy of the wave packet in the TDGCM according to the incident neutron energy.For the cases of the lower incident neutron energies,these two methods gave similar results and reproduced the experimental peak and width of fission fragment distribution.However,for the highest incident neutron energy considered in this study,the results from the TDGCM using the PES from zero-temperature DFT deviated explicitly from the experimental data,whereas those obtained by using the PES from FT-DFT remained close to the experimental data.This indicated that,with the increase in the incident neutron energy,the shell structure of the compound nuclei changed explicitly;thus,it may not be effective to use the PES from zero-temperature to perform the fission dynamic calculation.
基金Supported by the National Key R&D Program of China(2018YFA0404400,2017YFE0116700)the National Natural Science Foundation of China(11621131001,11875075,11935003,11975031)
文摘Nuclear masses of even-even nuclei with the proton number 8≤Z≤50(O to Sn isotopes)from the proton drip line to neutron drip line are investigated using the triaxial relativistic Hartree-Bogoliubov theory with the relativistic density functional PC-PK1.Further,the dynamical correlation energies(DCEs)associated with the rotational motion and quadrupole-shaped vibrational motion are taken into account by the five-dimensional collective Hamiltonian(5DCH)method.The root-mean-square deviation with respect to the experimental masses reduces from 2.50 to 1.59 MeV after the consideration of DCEs.The inclusion of DCEs has little influence on the position of drip lines,and the predicted numbers of bound even-even nuclei between proton and neutron drip lines from O to Sn isotopes are 569 and 564 with and without DCEs,respectively.
基金Projects(21072053,20772028)supported by the National Natural Science Foundation of ChinaProjects(10K025,11C0527)supported by the Scientific Research Fund of Hunan Provincial Education Department,ChinaProject(LKF0901)supported by the Open Foundation of Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education,Hunan University of Science and Technology,China
文摘2,4-diphenylpentane- and 2,4-di-p-tolylpentane-2,4-diols were investigated employing experimental and density functional theory （DFT） method at B3LYP/6-31G （d） level. The structure of syn-2,4-di-p-tolylpentane-2,4-diol （2b） was characterized by X-ray diffraction and compared with the crystal structures of anti- and syn-2,4-diphenylpentane-2,4-diols （la and lb）. X-ray diffraction indicates that inter and intra-molecular hydrogen bonds are formed in the crystal structures. There is n-n staking interaction in lb and 2b. Good linear correlations and similar results are found between the experimental 1H and 13C NMR chemical shifts （6~exp） and GIAO （Gauge Independent Atomic Orbital） method calculated magnetic isotropic shielding tensors （acalc）. HOMO and LUMO molecular orbitals were calculated at the same levels with the different results. UV-vis absorption spectra of the compounds were recorded in EtOH, MeCN, n-BuOH and cyclohexane with different dielectric constants. It is found that the solvent effect is obvious when e is 24.85（EtOH）, 35.69（MeCN） and it is weak when e is decreased to 17.33（n-BuOH）, 1.18 （cyclohexane）.
基金We acknowledge S. Goriely, B. Sun, and P. W. Zhao for stimulating discussions. This work was supported in part by the National Undergraduate Training Programs for Innovation and Entrepreneurship （Project No. 201210635132）, the National Basic Research Program of China （973 Program） （Grant No. 2013CB834400）, the National Natural Science Foundation of China （Grant Nos. 10975008, 10947013, 11175002, 11105110, 11105111, and 11205004）, the Research Fund for the Doctoral Program of Higher Education （Grant No. 20110001110087）, the Natural Science Foundation of Chongqing （Grant No. cstc2011jjA0376）, and the Fundamental Research Funds for the Central Universities （Grant Nos. XDJK2010B007 and XDJK2011B002）.
文摘Tje global dynamical correlation energies for 575 even even nuclei with proton numbers ranging from Z = 8 to Z = 108 calculated with the covariant density functional theory using the PC-PK1 parametrization are presented. The dynamical correlation energies include the rotational correction energies obtained with the cranking approximation and the quadrupole vibrational correction energies. The systematic behavior of the present correlation energies is in good agreement with that obtained from the projected generator coordinate method using the SLy4 Skyrme force although our values are systematically smaller. After including the dynamical correlation energies, the root- mean-square deviation predicted by the PC-PK1 for the 575 even-even nuclei masses is reduced from 2.58 MeV to 1.24 MeV.
基金supported by the National Natural Science Foundation of China under Grants No.11675063,No.11205068,No.11475072,and No.11847310。
文摘The ground-state properties,especially the magnetic moments,of odd-A aluminum isotopes have been studied and well reproduced in covariant density functional theory after considering the rotational coupling.The present calculations support the rotational structure in the ground state of odd-A aluminum isotopes,i.e.the ground state 5/2^+is built on the intrinsic state 5/2[202].In addition,the contribution from the time-odd fields is also discussed.
