论文部分内容阅读
本文在CCSD(T)理论水平下 ,采用aug cc pVQZ基函数对He HCl和Ne HCl的分子间势进行了系统的研究。结果表明 :He HCl和Ne HCl均以线形结构存在。复合物He H Cl和He Cl H及其Ne H Cl和Ne Cl H的相互作用能几乎相等。文章的最后还对基函数及理论方法对分子间势的影响进行了详细的分析。
In this paper, under the theoretical level of CCSD (T), the intramolecular potential of He HCl and Ne HCl was systematically studied by using the aug cc pVQZ basis function. The results show that both He HCl and Ne HCl exist as linear structures. The complexes He H Cl and He Cl H and their Ne H Cl and Ne Cl H can interact almost equally. At the end of the article, we also give a detailed analysis of the influence of basis functions and theoretical methods on intermolecular potential.