论文标题
芳族分子与碱金属和碱 - 地 - 金属原子的远距离相互作用
Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms
论文作者
论文摘要
The isotropic and anisotropic coefficients $C^{l,m}_n$ of the long-range spherical expansion $\sim 1/R^n$ ($R$ -- the intermolecular distance) of the dispersion and inductions intermolecular energies are calculated using the first principles for the complexes containing an aromatic molecule (benzene, pyridine, furan, and吡咯）和碱金属（Li，Na，k，rb和Cs）或碱性 - 地 - 金属（BE，MG，CA，CA，SR和BA）原子的电子接地状态。使用渐近校正的LPBE0函数的响应理论计算芳香族分子的一阶和二阶特性的值。使用分析波函数使用预期值耦合群集理论以及开放式壳碱 - 金属原子的封闭壳碱 - 地金原子的二阶特性。这些属性用于计算分散$ c^{l，m} _ {n，\ text {disp}} $ and诱导$ c^{l，m} _ {n，\ text {ind}}} $系数（$ c^{l，m} _n = c^{l，m} _ {n，\ text {disp}}+c^{l，m} _ {n，\ text {ind}} $），使用$ n $最高12个，最多使用12个。结果表明，包含$ n> 6 $的系数对于在$ r \ r \ 6 $ angstrom中重现范德华地区的相互作用能量很重要。报告的远程电位对于构建分析势应该有用，该分析势对整个分子间相互作用范围有效，这对于光谱和散射研究所需。
The isotropic and anisotropic coefficients $C^{l,m}_n$ of the long-range spherical expansion $\sim 1/R^n$ ($R$ -- the intermolecular distance) of the dispersion and inductions intermolecular energies are calculated using the first principles for the complexes containing an aromatic molecule (benzene, pyridine, furan, and pyrrole) and alkali-metal (Li, Na, K, Rb, and Cs) or alkaline-earth-metal (Be, Mg, Ca, Sr, and Ba) atoms in their electronic ground states. The values of the first and second-order properties of the aromatic molecules are calculated using the response theory with the asymptotically corrected LPBE0 functional. The second-order properties of the closed-shell alkaline-earth-metal atoms are obtained using the expectation-value coupled cluster theory and of the open-shell alkali-metal atoms using analytical wavefunctions. These properties are used for the calculation of the dispersion $C^{l,m}_{n,\text{disp}}$ and induction $C^{l,m}_{n,\text{ind}}$ coefficients ($C^{l,m}_n=C^{l,m}_{n,\text{disp}}+C^{l,m}_{n,\text{ind}}$) with $n$ up to 12 using the available implemented analytical formulas. It is shown that the inclusion of the coefficients with $n>6$ is important for reproducing the interaction energy in the van der Waals region at $R\approx 6$ angstrom. The reported long-range potentials should be useful for constructing the analytical potentials, valid for the whole intermolecular interaction range, which are needed for spectroscopic and scattering studies.
