The 7-hydroxyquinoline-water complexes,7-HQ-(H2O)n(n=1,2),have been studied by the density functional theory at the B3LYP/6-311G level,with counterpoise correction.The optimized geometric parameters and interaction en...The 7-hydroxyquinoline-water complexes,7-HQ-(H2O)n(n=1,2),have been studied by the density functional theory at the B3LYP/6-311G level,with counterpoise correction.The optimized geometric parameters and interaction energies for various complexes were estimated.The most stable hydrogen bond complex of 7-HQ-(H2O)1 involved a six-membered ring made up of two hydrogen bond O-H.O and C-H.O.The most stable hydrogen bond complex of 7-HQ-(H2O)2 had two six-membered rings made up of four hydrogen bonds and another four-membered ring.Hydrogen bond interaction energies were found to be 26.32 and 65.07kJ/mol for the most stable 7-HQ-(H2O)1 and 7-HQ-(H2O)2 respectively,indicating that relatively strong hydrogen bonds may be formed in both systems.展开更多
用量子化学CCSD(T)/aug-cc-pVTZ方法与基组,计算了van de Waals复合物NaNe和NaAr复合物基态的相互作用势,并进行了基组重叠误差校正。采用Murrell-Sorbie函数进行非线性最小二乘法拟合,得到了NaX(X=Ne、Ar)复合物的势能函数解析表达式,...用量子化学CCSD(T)/aug-cc-pVTZ方法与基组,计算了van de Waals复合物NaNe和NaAr复合物基态的相互作用势,并进行了基组重叠误差校正。采用Murrell-Sorbie函数进行非线性最小二乘法拟合,得到了NaX(X=Ne、Ar)复合物的势能函数解析表达式,确定了NaX(X=Ne、Ar)复合物的平衡结构和离解能,并进一步计算了这些复合物的光谱常数。展开更多
使用模型势MCP计算了含重元素的氢键和van der Waals相互作用体系的几何结构与结合能。结果表明,在MP2水平,应用MCP基组研究分子间相互作用时,可以使用Boys和Bernardi提出的均衡校正法进行基函数重叠误差(BSSE)校正;与同一水平的全电子...使用模型势MCP计算了含重元素的氢键和van der Waals相互作用体系的几何结构与结合能。结果表明,在MP2水平,应用MCP基组研究分子间相互作用时,可以使用Boys和Bernardi提出的均衡校正法进行基函数重叠误差(BSSE)校正;与同一水平的全电子基组相比,经BSSE校正后的结合能ΔECP平均相对误差为5.2%,结果准确,但是BSSE普遍较大;使用MCP基组的计算时间远小于全电子基组,MCP方法的效率随原子的电子层数增加而提高。展开更多
文摘The 7-hydroxyquinoline-water complexes,7-HQ-(H2O)n(n=1,2),have been studied by the density functional theory at the B3LYP/6-311G level,with counterpoise correction.The optimized geometric parameters and interaction energies for various complexes were estimated.The most stable hydrogen bond complex of 7-HQ-(H2O)1 involved a six-membered ring made up of two hydrogen bond O-H.O and C-H.O.The most stable hydrogen bond complex of 7-HQ-(H2O)2 had two six-membered rings made up of four hydrogen bonds and another four-membered ring.Hydrogen bond interaction energies were found to be 26.32 and 65.07kJ/mol for the most stable 7-HQ-(H2O)1 and 7-HQ-(H2O)2 respectively,indicating that relatively strong hydrogen bonds may be formed in both systems.
文摘用量子化学CCSD(T)/aug-cc-pVTZ方法与基组,计算了van de Waals复合物NaNe和NaAr复合物基态的相互作用势,并进行了基组重叠误差校正。采用Murrell-Sorbie函数进行非线性最小二乘法拟合,得到了NaX(X=Ne、Ar)复合物的势能函数解析表达式,确定了NaX(X=Ne、Ar)复合物的平衡结构和离解能,并进一步计算了这些复合物的光谱常数。
文摘使用模型势MCP计算了含重元素的氢键和van der Waals相互作用体系的几何结构与结合能。结果表明,在MP2水平,应用MCP基组研究分子间相互作用时,可以使用Boys和Bernardi提出的均衡校正法进行基函数重叠误差(BSSE)校正;与同一水平的全电子基组相比,经BSSE校正后的结合能ΔECP平均相对误差为5.2%,结果准确,但是BSSE普遍较大;使用MCP基组的计算时间远小于全电子基组,MCP方法的效率随原子的电子层数增加而提高。
