稀有气体掺杂团簇中弱相互作用的理论研究
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摘要
稀有气体化合物的合成和研究具有深远的理论意义。它给以往化学键理论出了一道难题,对化学键理论的进一步发展无疑起到了极大的促进作用。本课题是在分子成键理论基础之上的更深层次的研究和深入。通过对此类团簇的几何构形、物理特性和化学性质以及电子相关和相对论效应等深层次理论的深入研究,不仅能够认识这些效应对分子成键作用的规律,而且能发展在这类团簇中弱相互作用的理论及其研究方法。
本课题采用量子化学从头算方法中的Hartree-Fock方法(HF)、M?ller-Plesset二阶微扰论(MP2)、耦合簇(CCSD(T))等方法以及相对论和非相对论的赝势(Relativistic and Nonrelativistic Pseudo-Potentials)及其相应的基组,应用Gaussian系列程序,对含稀有气体(Rare gas, Rg)和卤族元素掺杂团簇(Mixed Clusters)系列RgnX―(Rg=Ar, Kr, Xe; X=Br, I)的弱相互作用进行系统的理论研究。
首先,计算出双原子离子体系RgX―(Rg=Kr, Xe; X=Br, I)的基态电子态和离解极限,并利用最小二乘法拟合Murrell-Sorbie势能函数的解析表达式,通过拟合参数计算力常数和光谱数据。对RgX(Rg=Kr, Xe, X=Br, I)准分子的键长、解离能的研究表明:在Hartree-Fock理论水平下RgX之间几乎没有结合能,而考虑电子相关作用的耦合簇CCSD(T)方法能再现他们之间微弱的结合力,电子相关作用在这些分子的形成过程中起了至关重要的作用。本文通过对范德华分子RgX(Rg=Kr, Xe, X=Br, I)的电子相关效应进行系统地研究进一步深入了解此类分子中电子相关效应的作用,由此得到一种获得色散系数C6的新方法。
对稀有气体掺杂团簇Rg2X~-(Rg=Ar, Kr, Xe, X=Br, I)及其中性体系Rg_2X的几何构形和稳定性进行深层次的理论研究。其基态的电子态分别为~1A_1和~2A_1,均为具有C_(2v)对称性的小角度弯曲结构;同离子体系相比,中性体系Rg_2X具有较长的键长R(Rg-X)、较小的角度θ(Rg-X-Rg)和解离能(Dissociation energy, D_e),离子体系比中性体系更加稳定。在中性体系中Rg和X之间的很弱的色散作用占据主导作用;而在离子体系中,则是离子和诱导偶极矩间的较强的相互作用占据主导地位,故离子体系比中性体系更加稳定。对Rg2X―(Rg=Kr, Xe, X=Br, I)中相对论应效和电子相关应效的倾向性进行深入的研究,结果表明:两者均对本文研究的体系的结构和稳定性有很大的影响。电子相关效应对键长和键角都有很大的影响,相对论效应对键长有很大的影响而对键角几乎没有作用;两种效应都使整个体系的振动频率增大,解离能增大,从而使体系更加紧凑稳定。对高角动量基函数(g-和h-型基函数)对其结构以及稳定性影响的研究表明:对于弱相互作用体系,其相互作用需要用非常高的角动量的基函数来描述,如果没有高角动量的基函数,即如果基组中只包含spdf型基函数,则得到的相互作用能一般比精确的能量低30%左右。
在二阶微扰论MP2理论水平上对Xe_nI~-(n=1-6)的振动频率、能量进行计算从而确定其基态的稳定构形。它们的稳定的基态的构形分别为C_(2v)(n=2)、C_(3v)(n=3)、C_(2v)(n=4)、C_(4v)(n=5)、C5v(n=6)结构。结果表明:I~-离子处于不同数量的Xe原子所形成球面的中心,这样I~-离子可以和所有的Xe原子形成Xe-I~-“化学键”,而这种基本上呈球面分布的Xe原子可以在保证最大数量的Xe-I~-“化学键”的前提下能形成数量最多的Xe-Xe“化学键”,从而使体系具有最低的能量。计算体系的解离能以及裂解能(Fragmentation energies, Fe)对体系的稳定性进行研究分析。由于随着团簇尺寸的增大,Xe-I~-“化学键”和Xe-Xe“化学键”的数目随之增大,故体系的解离能随团簇的尺寸而单调增大;由于Xe-Xe“化学键”数目增加的无规律性导致了体系裂解能的无规律变化。在MP2理论水平上计算的体系的电子亲合能与实验值非常吻合并且随着团簇尺寸n单调增大。
The syntheses of rare gas contained clusters bring forward a considerable challenge toward the classical chemical bond theory and thus the investigation on it has very important significance. The present work studies the molecular bonding furtherly and can develop the interaction theory greatly. The anslysis of the structures, physical and chemical character, the electron correlation and relativistic effects can shed light on the principle of the bonding; moreover, can develop the technique in the investigation on the weak interaction clusters.
The electronic states, dissociation energies and potential energies of RgX― (Rg=Kr, Xe; X=Br, I) were investigated at CCSD(T) theoretical level. The potential energies were fit to a four parameters Murrell-Sorbie function by least-squares procedure. The force constants and spectral constants were derived by the fitted Murrell-Sorbie parameters. These correlation-bound complexes RgX(Rg=Kr, Xe, X=Br, I) are not bound at self-consistent field(SCF) level and only weakly bound at the correlated levels. It clearly shows the importance of the electron correlation effects for the present van der Waals complexes. In the present study, we have systematically investigated the heavier RgX(Rg=Kr, Xe, X=Br, I) to have a further insight into the correlation energy of the RgX vdW complex. A new method to derive the dispersion coefficient C6 by fitting the intermonomer electron correlation energies to C6R-6 function is introduced. The present C_6 values are compared with the corresponding theoretical ones.
The optimized geometries and vibrational frequencies of Rg_2X~-(Rg=Ar, Kr, Xe; X=Br, I) and its neutral were calculated at HF, MP2, and CCSD(T) theoretical levels. At CCSD(T) theoretical level, the anion systems Rg_2X~- have ~1A_1 electronic state and C_(2v) bent structure with small bond anglesθ(Rg-X-Rg) about 55.0°~62.0°, which is in line with experimentally known small angles. The neutral systems Rg_2X have ~2A_1 electronic state and C2v bent structure as its anion. The dissociation energies of the anions exceed those of the neutrals, because in the former ion/induced dipole forces are present while in the neutrals only induced polarizability comes into play. The electron correlation effects and relativistic effects are investigated at CCSD(T) theoretical level. Both effects have strong influence on the geometries and stabilities of the present species; they shorten the bond length, reduce the bond angle, increase the vibrational frequencies and thus enhance the stability. The calculated electron affinities are in good agreement with the experimental values available. High quality gh-functions play a critical role in describing polarizability of the present systems, the gh-function corrections to dissociation energy were investigated at MP2 level to be about 30%, and the best De at CCSD(T) theoretical level were estimated. The orderings of EA and De indicate that the Xe_2X~- is the most stable species of the present systems due to its greater polarizability.
The MP2 calculations reported in this study find the most stable structures of the Xe_nI~- (n=2-6) to be C_(2v), C_(3v) (tetrahedron), C_(2v) (butterfly), C4v (octahedron) and C_(5v) (decahedron), respectively. The calculated results indicate that Xe-I~-“bond”is about four times stronger than the Xe-Xe“bond”, thus in the global minimum energy structure of XenI~-(n=2-6), all the Xe atoms contact the central I anion, allowing the maximum Xe-I~-“bond”to be formed. Next, the Xe atoms are grouped in a way that the number of Xe-Xe“bonds”is maximized. Theoretical results indicate that the dissociation energies of the present clusters increase monotonically as the size of n increase, which is different from the fragmentation energies. The I~- was found to be located inside the Xe cluster, thus the Xe-I~-“bonds”increase monotonically as the size of n increase while the Xe-Xe“bond”do not have the same behavior, it results in irregular variable trend of the fragmentation energies. By the chosen criterion, Xe_6I~_ has the biggest fragmentation energies and thus it is the most stable specie. The calculated electron affinities increase monotonically as the size of n increase and compare very well with the experimental values.
本课题采用量子化学从头算方法中的Hartree-Fock方法(HF)、M?ller-Plesset二阶微扰论(MP2)、耦合簇(CCSD(T))等方法以及相对论和非相对论的赝势(Relativistic and Nonrelativistic Pseudo-Potentials)及其相应的基组,应用Gaussian系列程序,对含稀有气体(Rare gas, Rg)和卤族元素掺杂团簇(Mixed Clusters)系列RgnX―(Rg=Ar, Kr, Xe; X=Br, I)的弱相互作用进行系统的理论研究。
首先,计算出双原子离子体系RgX―(Rg=Kr, Xe; X=Br, I)的基态电子态和离解极限,并利用最小二乘法拟合Murrell-Sorbie势能函数的解析表达式,通过拟合参数计算力常数和光谱数据。对RgX(Rg=Kr, Xe, X=Br, I)准分子的键长、解离能的研究表明:在Hartree-Fock理论水平下RgX之间几乎没有结合能,而考虑电子相关作用的耦合簇CCSD(T)方法能再现他们之间微弱的结合力,电子相关作用在这些分子的形成过程中起了至关重要的作用。本文通过对范德华分子RgX(Rg=Kr, Xe, X=Br, I)的电子相关效应进行系统地研究进一步深入了解此类分子中电子相关效应的作用,由此得到一种获得色散系数C6的新方法。
对稀有气体掺杂团簇Rg2X~-(Rg=Ar, Kr, Xe, X=Br, I)及其中性体系Rg_2X的几何构形和稳定性进行深层次的理论研究。其基态的电子态分别为~1A_1和~2A_1,均为具有C_(2v)对称性的小角度弯曲结构;同离子体系相比,中性体系Rg_2X具有较长的键长R(Rg-X)、较小的角度θ(Rg-X-Rg)和解离能(Dissociation energy, D_e),离子体系比中性体系更加稳定。在中性体系中Rg和X之间的很弱的色散作用占据主导作用;而在离子体系中,则是离子和诱导偶极矩间的较强的相互作用占据主导地位,故离子体系比中性体系更加稳定。对Rg2X―(Rg=Kr, Xe, X=Br, I)中相对论应效和电子相关应效的倾向性进行深入的研究,结果表明:两者均对本文研究的体系的结构和稳定性有很大的影响。电子相关效应对键长和键角都有很大的影响,相对论效应对键长有很大的影响而对键角几乎没有作用;两种效应都使整个体系的振动频率增大,解离能增大,从而使体系更加紧凑稳定。对高角动量基函数(g-和h-型基函数)对其结构以及稳定性影响的研究表明:对于弱相互作用体系,其相互作用需要用非常高的角动量的基函数来描述,如果没有高角动量的基函数,即如果基组中只包含spdf型基函数,则得到的相互作用能一般比精确的能量低30%左右。
在二阶微扰论MP2理论水平上对Xe_nI~-(n=1-6)的振动频率、能量进行计算从而确定其基态的稳定构形。它们的稳定的基态的构形分别为C_(2v)(n=2)、C_(3v)(n=3)、C_(2v)(n=4)、C_(4v)(n=5)、C5v(n=6)结构。结果表明:I~-离子处于不同数量的Xe原子所形成球面的中心,这样I~-离子可以和所有的Xe原子形成Xe-I~-“化学键”,而这种基本上呈球面分布的Xe原子可以在保证最大数量的Xe-I~-“化学键”的前提下能形成数量最多的Xe-Xe“化学键”,从而使体系具有最低的能量。计算体系的解离能以及裂解能(Fragmentation energies, Fe)对体系的稳定性进行研究分析。由于随着团簇尺寸的增大,Xe-I~-“化学键”和Xe-Xe“化学键”的数目随之增大,故体系的解离能随团簇的尺寸而单调增大;由于Xe-Xe“化学键”数目增加的无规律性导致了体系裂解能的无规律变化。在MP2理论水平上计算的体系的电子亲合能与实验值非常吻合并且随着团簇尺寸n单调增大。
The syntheses of rare gas contained clusters bring forward a considerable challenge toward the classical chemical bond theory and thus the investigation on it has very important significance. The present work studies the molecular bonding furtherly and can develop the interaction theory greatly. The anslysis of the structures, physical and chemical character, the electron correlation and relativistic effects can shed light on the principle of the bonding; moreover, can develop the technique in the investigation on the weak interaction clusters.
The electronic states, dissociation energies and potential energies of RgX― (Rg=Kr, Xe; X=Br, I) were investigated at CCSD(T) theoretical level. The potential energies were fit to a four parameters Murrell-Sorbie function by least-squares procedure. The force constants and spectral constants were derived by the fitted Murrell-Sorbie parameters. These correlation-bound complexes RgX(Rg=Kr, Xe, X=Br, I) are not bound at self-consistent field(SCF) level and only weakly bound at the correlated levels. It clearly shows the importance of the electron correlation effects for the present van der Waals complexes. In the present study, we have systematically investigated the heavier RgX(Rg=Kr, Xe, X=Br, I) to have a further insight into the correlation energy of the RgX vdW complex. A new method to derive the dispersion coefficient C6 by fitting the intermonomer electron correlation energies to C6R-6 function is introduced. The present C_6 values are compared with the corresponding theoretical ones.
The optimized geometries and vibrational frequencies of Rg_2X~-(Rg=Ar, Kr, Xe; X=Br, I) and its neutral were calculated at HF, MP2, and CCSD(T) theoretical levels. At CCSD(T) theoretical level, the anion systems Rg_2X~- have ~1A_1 electronic state and C_(2v) bent structure with small bond anglesθ(Rg-X-Rg) about 55.0°~62.0°, which is in line with experimentally known small angles. The neutral systems Rg_2X have ~2A_1 electronic state and C2v bent structure as its anion. The dissociation energies of the anions exceed those of the neutrals, because in the former ion/induced dipole forces are present while in the neutrals only induced polarizability comes into play. The electron correlation effects and relativistic effects are investigated at CCSD(T) theoretical level. Both effects have strong influence on the geometries and stabilities of the present species; they shorten the bond length, reduce the bond angle, increase the vibrational frequencies and thus enhance the stability. The calculated electron affinities are in good agreement with the experimental values available. High quality gh-functions play a critical role in describing polarizability of the present systems, the gh-function corrections to dissociation energy were investigated at MP2 level to be about 30%, and the best De at CCSD(T) theoretical level were estimated. The orderings of EA and De indicate that the Xe_2X~- is the most stable species of the present systems due to its greater polarizability.
The MP2 calculations reported in this study find the most stable structures of the Xe_nI~- (n=2-6) to be C_(2v), C_(3v) (tetrahedron), C_(2v) (butterfly), C4v (octahedron) and C_(5v) (decahedron), respectively. The calculated results indicate that Xe-I~-“bond”is about four times stronger than the Xe-Xe“bond”, thus in the global minimum energy structure of XenI~-(n=2-6), all the Xe atoms contact the central I anion, allowing the maximum Xe-I~-“bond”to be formed. Next, the Xe atoms are grouped in a way that the number of Xe-Xe“bonds”is maximized. Theoretical results indicate that the dissociation energies of the present clusters increase monotonically as the size of n increase, which is different from the fragmentation energies. The I~- was found to be located inside the Xe cluster, thus the Xe-I~-“bonds”increase monotonically as the size of n increase while the Xe-Xe“bond”do not have the same behavior, it results in irregular variable trend of the fragmentation energies. By the chosen criterion, Xe_6I~_ has the biggest fragmentation energies and thus it is the most stable specie. The calculated electron affinities increase monotonically as the size of n increase and compare very well with the experimental values.
引文
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