碳微团簇离子结构和势能函数与氢同位素的汽液平衡新方程
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摘要
通过量子力学优化计算和电子状态法得出了C_2、C_2~+、C_2~(2+)、C_2~(3+)、C_2~-、C_2~(2-)和C_3、C_3~+、C_3~-分子分子及其离子的基电子状态和一些激发态。根据原子分子反应静力学原理确定了双原子分子和离子的离解极限。提出了双向优化极小点的原理方法，特别当两个态的能级相近且核平衡距离相近时，这种方法特别重要。
指出双荷电或三荷电双原子分子离子势能极大的出现主要是来自于库仑排斥。离子电荷的微扰效应是双原子分子离子轨道简并消除的主要原因之一。
利用ab initio方法计算了C_3、C_3~+和C_3~-的力常数和离解能。将多体展式理论推广到-1价三原子分子离子C_3~-，并成功导出了C_3、C_3~+和C_3~-的势能函数解析表达式，作出了相应的势能曲线等值图。
研究并提出了C_4~(2+)分子的对称性与稳定性关系。Jahn-Teller效应和正电荷微扰对T_d构型特别明显，得到对称性最低的非简并态。
提出了适用于氢同位素的汽液平衡方程，此方程的特点是用对比参数表示它们的汽液平衡关系，特别适用于临界点附近的计算。利用文献数据，拟合出了适用于氢同位素的汽液平衡参数。
The ground states and some excited ones for C2, C2+, C22+, C23+, C2-, C22- and C3, C3+, C3- molecules have been obtained by employing ab initio method and electronic configuration method. Using the general principles of Atomic and Molecular Reaction Statics (AMRS), we have studied the electronic states and dissociation limits. We have put forward a method that could be used to optimize the energy minimum point for diatomic molecules, especially for that the energy level and the nuclear equilibrium distances are very close.
The Coulomb repulsion results in the potential maximum of doubly and triply diatomic ions. The perturbation effect of ionic charges is the cause of orbitally degenerate of diatomic ions.
The force constants and dissociation energies of C3, C3+ and C3- have been calculated by ab initio method. Applying MEM to singly negative charged molecule C3-, we have deduced their analytical potential energy functions, plotted their potential energy surfaces.
The symmetry and the stability of C42+ have been systematically studied by employing ab initio method and group theory. The Jahn-Teller effect and the perturbation of positive charges of Td configuration are obvious, and result in the non-degenerate state of the lowest symmetry.
New equations of vapor-liquid equilibrium for H2 and its isotopes have been proposed, in which the reduced parameters are used to express the equilibrium, especially suitable for the calculation near the critical point. By using the proposed equations, the calculated values of saturated-vapor pressure and density are in quite good agreement with the values in the literatures.
指出双荷电或三荷电双原子分子离子势能极大的出现主要是来自于库仑排斥。离子电荷的微扰效应是双原子分子离子轨道简并消除的主要原因之一。
利用ab initio方法计算了C_3、C_3~+和C_3~-的力常数和离解能。将多体展式理论推广到-1价三原子分子离子C_3~-，并成功导出了C_3、C_3~+和C_3~-的势能函数解析表达式，作出了相应的势能曲线等值图。
研究并提出了C_4~(2+)分子的对称性与稳定性关系。Jahn-Teller效应和正电荷微扰对T_d构型特别明显，得到对称性最低的非简并态。
提出了适用于氢同位素的汽液平衡方程，此方程的特点是用对比参数表示它们的汽液平衡关系，特别适用于临界点附近的计算。利用文献数据，拟合出了适用于氢同位素的汽液平衡参数。
The ground states and some excited ones for C2, C2+, C22+, C23+, C2-, C22- and C3, C3+, C3- molecules have been obtained by employing ab initio method and electronic configuration method. Using the general principles of Atomic and Molecular Reaction Statics (AMRS), we have studied the electronic states and dissociation limits. We have put forward a method that could be used to optimize the energy minimum point for diatomic molecules, especially for that the energy level and the nuclear equilibrium distances are very close.
The Coulomb repulsion results in the potential maximum of doubly and triply diatomic ions. The perturbation effect of ionic charges is the cause of orbitally degenerate of diatomic ions.
The force constants and dissociation energies of C3, C3+ and C3- have been calculated by ab initio method. Applying MEM to singly negative charged molecule C3-, we have deduced their analytical potential energy functions, plotted their potential energy surfaces.
The symmetry and the stability of C42+ have been systematically studied by employing ab initio method and group theory. The Jahn-Teller effect and the perturbation of positive charges of Td configuration are obvious, and result in the non-degenerate state of the lowest symmetry.
New equations of vapor-liquid equilibrium for H2 and its isotopes have been proposed, in which the reduced parameters are used to express the equilibrium, especially suitable for the calculation near the critical point. By using the proposed equations, the calculated values of saturated-vapor pressure and density are in quite good agreement with the values in the literatures.
引文
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