The restoration of pseudo-spin symmetry（PSS） along the N = 32 and N = 34 isotonic chains and the physics behind are studied by applying the relativistic Hartree-Fock theory with the effective Lagrangian PKA1. Taking...The restoration of pseudo-spin symmetry（PSS） along the N = 32 and N = 34 isotonic chains and the physics behind are studied by applying the relativistic Hartree-Fock theory with the effective Lagrangian PKA1. Taking the proton pseudo-spin partners(π2s1/2, π1d3/2) as candidates, the systematic restoration of PSS along both isotonic chains is found from sulphur（S） to nickel（Ni）, while an obvious PSS violation from silicon（Si） to sulphur is discovered near the drip lines. The effects of the tensor force components are investigated, introduced naturally by the Fock terms, which can only partially interpret the systematics from calcium to nickel, whereas they fail for the overall trends. Further analysis following the Schr?dinger-like equation of the lower component of Dirac spinor shows that contributions from the Hartree terms dominate the overall systematics of the PSS restoration. Such effects can be self-consistently interpreted by the evolution of the proton central density profiles along both isotonic chains. In particular, the PSS violation is found to tightly relate to the dramatic changes from the bubble-like density profiles in silicon to the central-bumped ones in sulphur.展开更多
The equation of state of neutron stars is studied in the newly developed density dependent relativistic Hartree-Fock (DDRHF) theory with the effective interaction PKO1 and applied to describe the properties of neutron...The equation of state of neutron stars is studied in the newly developed density dependent relativistic Hartree-Fock (DDRHF) theory with the effective interaction PKO1 and applied to describe the properties of neutron stars. The results are compared with the recent observational data of compact stars and those calculated with the relativistic mean field (RMF) effective interactions. The maximum mass of neutron stars calculated with PKO1 is about 2.45 M ⊙, which consists with high pulsar mass from PSR B1516+02B recently reported. The influence of Fock terms on the cooling of neutron stars is discussed as well.展开更多
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies prov...Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.展开更多
Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （...Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （dipole moments （μ）, zero point energy （ZPE） and free energy （G°）） quantitative correlation equation that can predict IgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient （lgKoc）, the other three-parameter （the most negative atomic net charge of molecule （q^-）, dipole moments （μ） and molecular volume （Vi）） quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6- 311 G^＊＊ calculation were validated by VIF （variance inflation factors） and t-test and used to predict IgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31 G^＊ and B3LYP/6- 311G^＊＊ are all more advantageous than those based on AMI.展开更多
Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical desc...Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formamido-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G＊＊ level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity （r^2≥0.94, q^2〉0.91, SD≤0.083） and prediction ability of obtained correlation equations in this work are more advantageous than those based on solvatochromism parameters.展开更多
The spin-dependent nature of the nuclear tensor force is studied in detail within the relativistic HartreeFock approach. The relativistic formalism for the tensor force is supplemented with an additional Lorentz-invar...The spin-dependent nature of the nuclear tensor force is studied in detail within the relativistic HartreeFock approach. The relativistic formalism for the tensor force is supplemented with an additional Lorentz-invariant tensor formalism in the a-scalar channel, so as to take into account almost fully the nature of the tensor force brought about by the Fock diagrams in realistic nuclei. Specifically, the tensor sum rules are tested for the spin and pseudospin partners with and without nodes, to further understand the nature of the tensor force within the relativistic model. It is shown that the interference between the two components of nucleon spinors causes distinct violations of the tensor sum rules in realistic nuclei, mainly due to the opposite signs on the κ quantities of the upper and lower components, as well as the nodal difference. However, the sum rules can be precisely reproduced if the same radial wave functions are taken for the spin/pseudo-spin partners in addition to neglecting the lower/upper components,revealing clearly the nature of the tensor force.展开更多
Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-para...Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.展开更多
基金Supported by National Natural Science Foundation of China(11675065,11711540016)
文摘The restoration of pseudo-spin symmetry（PSS） along the N = 32 and N = 34 isotonic chains and the physics behind are studied by applying the relativistic Hartree-Fock theory with the effective Lagrangian PKA1. Taking the proton pseudo-spin partners(π2s1/2, π1d3/2) as candidates, the systematic restoration of PSS along both isotonic chains is found from sulphur（S） to nickel（Ni）, while an obvious PSS violation from silicon（Si） to sulphur is discovered near the drip lines. The effects of the tensor force components are investigated, introduced naturally by the Fock terms, which can only partially interpret the systematics from calcium to nickel, whereas they fail for the overall trends. Further analysis following the Schr?dinger-like equation of the lower component of Dirac spinor shows that contributions from the Hartree terms dominate the overall systematics of the PSS restoration. Such effects can be self-consistently interpreted by the evolution of the proton central density profiles along both isotonic chains. In particular, the PSS violation is found to tightly relate to the dramatic changes from the bubble-like density profiles in silicon to the central-bumped ones in sulphur.
基金Supported by National Natural Science Foundation of China (10435010, 10775004, 10221003)Major State Basic Research Development Program (2007CB815000)
文摘The equation of state of neutron stars is studied in the newly developed density dependent relativistic Hartree-Fock (DDRHF) theory with the effective interaction PKO1 and applied to describe the properties of neutron stars. The results are compared with the recent observational data of compact stars and those calculated with the relativistic mean field (RMF) effective interactions. The maximum mass of neutron stars calculated with PKO1 is about 2.45 M ⊙, which consists with high pulsar mass from PSR B1516+02B recently reported. The influence of Fock terms on the cooling of neutron stars is discussed as well.
文摘Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.
基金Project supported by the Chinese Postdoctoral Science Foundation (No. 2003033486) and the National Natural Science Foundation of China (20477018)
文摘Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient （lgKow）, a three-parameter （dipole moments （μ）, zero point energy （ZPE） and free energy （G°）） quantitative correlation equation that can predict IgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient （lgKoc）, the other three-parameter （the most negative atomic net charge of molecule （q^-）, dipole moments （μ） and molecular volume （Vi）） quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6- 311 G^＊＊ calculation were validated by VIF （variance inflation factors） and t-test and used to predict IgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31 G^＊ and B3LYP/6- 311G^＊＊ are all more advantageous than those based on AMI.
基金This work was supported by the Postdoctoral Science Foundation of China (No. 2003033486) and National Science Foundation of China (No. 20177008)
文摘Molecular property parameters of 16 2-formamido-phenylacryiates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property parameters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formamido-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G＊＊ level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity （r^2≥0.94, q^2〉0.91, SD≤0.083） and prediction ability of obtained correlation equations in this work are more advantageous than those based on solvatochromism parameters.
基金Supported by National Natural Science Foundation of China(11375076,11675065)the Fundamental Research Funds for the Central Universities(lzujbky-2016-30)
文摘The spin-dependent nature of the nuclear tensor force is studied in detail within the relativistic HartreeFock approach. The relativistic formalism for the tensor force is supplemented with an additional Lorentz-invariant tensor formalism in the a-scalar channel, so as to take into account almost fully the nature of the tensor force brought about by the Fock diagrams in realistic nuclei. Specifically, the tensor sum rules are tested for the spin and pseudospin partners with and without nodes, to further understand the nature of the tensor force within the relativistic model. It is shown that the interference between the two components of nucleon spinors causes distinct violations of the tensor sum rules in realistic nuclei, mainly due to the opposite signs on the κ quantities of the upper and lower components, as well as the nodal difference. However, the sum rules can be precisely reproduced if the same radial wave functions are taken for the spin/pseudo-spin partners in addition to neglecting the lower/upper components,revealing clearly the nature of the tensor force.
基金the China Post Doctoral Research Fund (No. 2003033486)
文摘Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient （lgKow）, three-parameter （energy of the highest occupied molecular orbital （EHOMO）, the most positive, atomic net charges of molecule （q^＋） and molecular average polarizability （α）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G^＊＊ level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.
