标题： OCS-HCCCCH和N2O-HCCCCH二聚体的表征：理论与实验 显示英文标题

标题： Characterization of OCS-HCCCCH and N2O-HCCCCH dimers: Theory and experiment

摘要： 在OCS的nu1基本带区域（2050 cm-1）和N2O的nu1基本带区域（2200 cm-1），通过可调谐二极管/QCL激光探测，在脉冲超声喷嘴扩张中观察到了弱结合二聚体OCS-HCCCCH和N2O-HCCCCH的红外光谱。 OCS-HCCCCH和N2O-HCCCCH都被发现具有平面结构，单体单元并排排列，其轴线几乎平行。 这些带具有混合旋转结构，允许估计OCS和N2O在其各自二聚体平面内的取向。 OCS-DCCCCD和N2O-DCCCCD的类似带也得到了观测，并且与正常同位素异构体一致。 进行了不同层次的从头算计算，以寻找势能面上的驻点、优化结构和相互作用能。 发现了OCS-HCCCCH的四种稳定几何构型和N2O-HCCCCH的三种稳定几何构型。 在CCSD(T*)-F12c理论水平下的旋转参数结果与从观测光谱中获得的结果非常一致。 在两个二聚体中，实验结构对应于最低能量异构体。 显示英文摘要

摘要： The infrared spectra of the weakly-bound dimers OCS-HCCCCH, in the region of the nu1 fundamental band of OCS (2050 cm-1), and N2O-HCCCCH, in the region of the nu1 fundamental band of N2O (2200 cm-1), were observed in a pulsed supersonic slit jet expansion probed with tunable diode/QCL lasers. Both OCS-HCCCCH and N2O-HCCCCH were found to have planar structure with side-by-side monomer units having nearly parallel axes. These bands have hybrid rotational structure which allows for estimates of the orientation of OCS and N2O in the plane of their respective dimers. Analogous bands for OCS-DCCCCD and N2O-DCCCCD were also observed and found to be consistent with the normal isotopologues. Various levels of ab initio calculations were performed to find stationary points on the potential energy surface, optimized structures and interaction energies. Four stable geometries were found for OCS-HCCCCH and three for N2O-HCCCCH. The rotational parameters at CCSD(T*)-F12c level of theory give results in very good agreement with those obtained from the observed spectra. In both dimers, the experimental structure corresponds to the lowest energy isomer.