The formation mechanism for the octahedral central structure of the He7^+ cluster is proposed and its total energy curve is calculated by the method of a modified arrangement channel quantum mechanics (MACQM). The ene...The formation mechanism for the octahedral central structure of the He7^+ cluster is proposed and its total energy curve is calculated by the method of a modified arrangement channel quantum mechanics (MACQM). The energy is a function of separation R between two nuclei at the center and an apex of the octahedral central structure. The result of the calculation shows that the curve has a minimM energy -19.7296 a.u. at R = 2.40α0. The binding energy of He7^+ with respect to He^+ +6He was calculated to be 0.6437 a.u. This means that the duster of He7^+ may be formed in the stable octahedral central structure with R=2.40 α0.展开更多
The formation mechanism for the body-centered cubic structure of cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the funct...The formation mechanism for the body-centered cubic structure of cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy . The binding energy of with respect to was calculated to be 0.8857 a.u. This means that the cluster ofmay be formed in the body-centered cubic structure of .展开更多
Considering that the equilateral triangle structure of H3- cluster can be formed from the interaction of H- with two hydrogen atoms, a modified arrangement channel quantum mechanics method has been used to calculate t...Considering that the equilateral triangle structure of H3- cluster can be formed from the interaction of H- with two hydrogen atoms, a modified arrangement channel quantum mechanics method has been used to calculate the total energy curve for this structure. The result shows that the curve has a minimal energy -1.6672 a.u. at an internuclear distance of 1.77a0, so its dissociation energy (binding energy) is D(H- + H+ H) = 0.1395 a.u. This means that the cluster H3- may be formed in an equilateral triangle structure with a bond length of 1.77a0.展开更多
The present work proposes a theoretical method called ionization dynamics to derive the ionic charge state distribution. Using relativistic quantum mechanics to calculate the energy level lifetime and average ionic li...The present work proposes a theoretical method called ionization dynamics to derive the ionic charge state distribution. Using relativistic quantum mechanics to calculate the energy level lifetime and average ionic lifetime of each ion, the first-order ionization rate constant can be obtained. Based on these data, from the solution of differential equations for consecutive-irreversible ionization reactions, one will be able to derive the ionic charge state distribution.The calculated average positive charge 49.24 of Au48+ ～ Au52+ and their relative distribution are in good agreement with the results of Lawrence Livermore National Laboratory.展开更多
The classical molecular dynamics simulation has been used to study the equation of state of gas H<SUB>2</SUB>, D<SUB>2</SUB> and T<SUB>2</SUB>. It has also been investigated that th...The classical molecular dynamics simulation has been used to study the equation of state of gas H<SUB>2</SUB>, D<SUB>2</SUB> and T<SUB>2</SUB>. It has also been investigated that the isotope mass affects on the accuracy of equation of state. Our calculated results show that the classical effect is principal and the isotope mass effects on the equation of state are obvious for the much light gases. At the same time, some useful theoretical data of equation of state for these gases have been provided. It is found that the classical simulation is still effective to the quantum gas. However, the quantum mechanics simulation and the improvement of intermolecular interaction potential are necessary if more accurate computational results are expected.展开更多
文摘The formation mechanism for the octahedral central structure of the He7^+ cluster is proposed and its total energy curve is calculated by the method of a modified arrangement channel quantum mechanics (MACQM). The energy is a function of separation R between two nuclei at the center and an apex of the octahedral central structure. The result of the calculation shows that the curve has a minimM energy -19.7296 a.u. at R = 2.40α0. The binding energy of He7^+ with respect to He^+ +6He was calculated to be 0.6437 a.u. This means that the duster of He7^+ may be formed in the stable octahedral central structure with R=2.40 α0.
基金The project supported by National Natural Science Foundation of China(Grant No.19974027)the Foundation of Sichuan Provincial Education Committee(Grant No.01LB04)
文摘The formation mechanism for the body-centered cubic structure of cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between the nuclei at the center and an apex of the body-centered cubic structure. The result of the calculation shows that the curve has a minimal energy . The binding energy of with respect to was calculated to be 0.8857 a.u. This means that the cluster ofmay be formed in the body-centered cubic structure of .
文摘Considering that the equilateral triangle structure of H3- cluster can be formed from the interaction of H- with two hydrogen atoms, a modified arrangement channel quantum mechanics method has been used to calculate the total energy curve for this structure. The result shows that the curve has a minimal energy -1.6672 a.u. at an internuclear distance of 1.77a0, so its dissociation energy (binding energy) is D(H- + H+ H) = 0.1395 a.u. This means that the cluster H3- may be formed in an equilateral triangle structure with a bond length of 1.77a0.
文摘The present work proposes a theoretical method called ionization dynamics to derive the ionic charge state distribution. Using relativistic quantum mechanics to calculate the energy level lifetime and average ionic lifetime of each ion, the first-order ionization rate constant can be obtained. Based on these data, from the solution of differential equations for consecutive-irreversible ionization reactions, one will be able to derive the ionic charge state distribution.The calculated average positive charge 49.24 of Au48+ ～ Au52+ and their relative distribution are in good agreement with the results of Lawrence Livermore National Laboratory.
文摘The classical molecular dynamics simulation has been used to study the equation of state of gas H<SUB>2</SUB>, D<SUB>2</SUB> and T<SUB>2</SUB>. It has also been investigated that the isotope mass affects on the accuracy of equation of state. Our calculated results show that the classical effect is principal and the isotope mass effects on the equation of state are obvious for the much light gases. At the same time, some useful theoretical data of equation of state for these gases have been provided. It is found that the classical simulation is still effective to the quantum gas. However, the quantum mechanics simulation and the improvement of intermolecular interaction potential are necessary if more accurate computational results are expected.
