An ab initio Study of Intermolecular Potential for Ne-HBr Complex

• 来源期刊: 中国化学（英文版）
• 年，卷（期）: 2002,（8）
• 页码范围: 731-737
• 页数: 7页
• 语种: 英文

摘要

The potential energy surface of the ground state of the NeHBr 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 ussing 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 Rm =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.