价电子基函数的BSSE分析-物理化学专业论文.docxVIP

贵州大学硕士学位论文摘 贵州大学硕士学位论文 摘 要 II II 函数的前提下，采用相关一致性价电子基函数计算分子间相互作用体系，可以得 到比较可靠的结果。 关键词：价电子基函数 有效核势(ECP) 分子间相互作用 基函数重叠误差 (BSSE) 均衡校正法(CP) 贵州大学硕士学位论文ABS 贵州大学硕士学位论文 ABSTRACT PAGE PAGE IV ABSTRACT With the development of the theories and calculating methods in quantum chemistry, the application of computational chemistry became involved with the study of heavy element compounds. Comparing with light ones, heavy elements have more core electrons. Along with the increase of electrons, more basis functions are needed to describe them, if we still use all-electron basis sets to do calculations, there will be a sharp increase in computation and need calculating resources. In order to overcome this difficulty, Pseudopotential Method and the concept of valence basis set came into being. When the basic idea of Pseudopotential approximation was introduced by Hellmann in 1935, some valence basis sets have been reported and applied into calculations of single molecule systems containing heavy atoms, applications of these valence basis sets not only bring about perfect results, but also save a lot of calculating resources. However, there is still no such systemic reseach on their application of molecular interations. In this paper, we studied on basis set superposition error as a main problem, caused by the calculations in molecular interation, by using all-electron and valence of Dunnings correlation consistent basis sets on some hydrogen-bond interaction and Van der Waals interaction systems which contain heavy elements in the fourth row of the periodic table, hoping to examine the feasibility and reliability when applying valence basis function in the molecular interations systems. The study can be divided into two segments. In the first half, we chose some hydrogen-bond interaction systems which contain heavy elements in the fourth row as our research systems. Using their geometries optimized at MP2/aug-cc-pVTZ level, we studied the calculating results of several pairs of val