The potential energy surface of the ground state of the Ne-HBr complex has been calculated at several levels of theory, including the single and double excitation coupled cluster method with noniterative perturbation...The potential energy surface of the ground state of the Ne-HBr complex has been calculated at several levels of theory, including the single and double excitation coupled cluster method with noniterative perturbation treatment of triple excitation CCSD(T). Calculations have been performed using the augmented correlation consistent polarized quadruple zeta basis set (aug cc pVQZ). Using the complete basis set (CBS), the global minimum with a well depth of approximate 70 516 cm -1 has been found for the linear Ne-Br-H structure ( θ =180 0°) with the distance between the Ne atom and the center of mass of the HF molecule equals (0 351 nm). In addition to the global minimum, there is a secondary minimum at R m=0 410 nm and θ =0° (a well depth of 57 898 cm -1 ). At last, the effects of the basis sets, H-Br bond length and theoretical methods on the intermolecular potential calculations of such weakly bound van der Waals complexes were discussed.展开更多
在用非迭代的三重激发项来校正CCSD的CCSD(T)的理论水平下,采用aug cc pVQZ基函数对Ne NF的分子间势进行了系统的研究。结果表明:Ne-HF以线型结构存在。在极限基的情况下,复合物线型极小点结构Ne H F势阱深为80 77cm-1对应Ne原子到HF... 在用非迭代的三重激发项来校正CCSD的CCSD(T)的理论水平下,采用aug cc pVQZ基函数对Ne NF的分子间势进行了系统的研究。结果表明:Ne-HF以线型结构存在。在极限基的情况下,复合物线型极小点结构Ne H F势阱深为80 77cm-1对应Ne原子到HF分子质心的距离R为0 320nm。相对于第一极小点,在R=0 309nm,Θ=180°处(势阱深为54 443cm-1)有一个第二极小点存在。最后讨论了不同的基函数和理论方法在研究此类弱束缚态复合物的分子间势时的可靠性及其对结果的影响。展开更多
As a substantial part of the intermolecular forces, the electrostatic energy plays an important role in the formations of hydrogen-bonded and charge-transfer complexes and the properties of bio-and pharmic molecules. ...As a substantial part of the intermolecular forces, the electrostatic energy plays an important role in the formations of hydrogen-bonded and charge-transfer complexes and the properties of bio-and pharmic molecules. Among the various atomic parameter methods to calculate the electrostatic energy, the potential-derived atomic charge method (abbreviated PDAC) seems fruitful and is being paid great attention展开更多
基金ProjectsupportedbytheScienceFoundationofEducationalAdministrationofGuizhouProvinceandtheScienceFoundationofGuizhouProvince China .
文摘The potential energy surface of the ground state of the Ne-HBr complex has been calculated at several levels of theory, including the single and double excitation coupled cluster method with noniterative perturbation treatment of triple excitation CCSD(T). Calculations have been performed using the augmented correlation consistent polarized quadruple zeta basis set (aug cc pVQZ). Using the complete basis set (CBS), the global minimum with a well depth of approximate 70 516 cm -1 has been found for the linear Ne-Br-H structure ( θ =180 0°) with the distance between the Ne atom and the center of mass of the HF molecule equals (0 351 nm). In addition to the global minimum, there is a secondary minimum at R m=0 410 nm and θ =0° (a well depth of 57 898 cm -1 ). At last, the effects of the basis sets, H-Br bond length and theoretical methods on the intermolecular potential calculations of such weakly bound van der Waals complexes were discussed.
基金Project supported by the National Laboratory on the Structure Chemistry of Stable and Unstable Species
文摘As a substantial part of the intermolecular forces, the electrostatic energy plays an important role in the formations of hydrogen-bonded and charge-transfer complexes and the properties of bio-and pharmic molecules. Among the various atomic parameter methods to calculate the electrostatic energy, the potential-derived atomic charge method (abbreviated PDAC) seems fruitful and is being paid great attention
