The molecular properties (i.e., molecular structures, vibrational frequencies, electron affinities, and bond dissociation energies) of AsX_n (X = F and Cl, n = 1–5) and AsX_n⁻ (X = F and Cl, n = 1–6) were calculated using coupled-cluster singles and doubles with perturbative triples (CCSD(T)) with large basis sets up to quintuple-ζ level. The variations in the molecular structures were rationalized via molecular orbital analysis. The results of the calculations show that the electronic structures of AsCl_n (n = 1–5) and AsCl_n⁻ (n = 1–6) are the same as those of AsF_n (n = 1–5) and AsF_n⁻ (n = 1–6), respectively. The results of the CCSD(T) are generally in good agreement with the empirical data. Density functional theory methods were assessed to find the optimal functional, yielding results comparable to those obtained with CCSD(T). The recently developed functionals MN12-SX and MN15 showed good overall performance for calculating the molecular properties.

分子性质（即，分子结构，振动频率，电子亲和键离解能）ASX的_Ñ（X = F和Cl中，n = 1-5）和ASX _ñ ^-（X = F和Cl，n = 1的–6）是使用具有扰动三重（CCSD（T））的耦合集群单打和双打计算的，其基数大至五倍-ζ水平。通过分子轨道分析使分子结构的变化合理化。计算的结果表明，AscI位的电子结构_Ñ（N = 1-5）和AscI _ñ ^-（N = 1-6）是相同的ASF _Ñ（N = 1-5）和ASF _ñ ^-（n = 1-6）。CCSD（T）的结果通常与经验数据非常吻合。对密度泛函理论方法进行了评估，以找到最佳功能，得出的结果与CCSD（T）获得的结果相当。最近开发的功能部件MN12-SX和MN15在计算分子特性方面显示出良好的整体性能。