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Characterization of OCS–HCCCCH and N2O–HCCCCH Dimers: Theory and Experiment
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-29 00:00:00 , DOI: 10.1021/acs.jpca.8b03645 A. J. Barclay 1 , A. Pietropolli Charmet 2 , K. H. Michaelian 3 , N. Moazzen-Ahmadi 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-29 00:00:00 , DOI: 10.1021/acs.jpca.8b03645 A. J. Barclay 1 , A. Pietropolli Charmet 2 , K. H. Michaelian 3 , N. Moazzen-Ahmadi 1
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The infrared spectra of the weakly bound dimers OCS–HCCCCH, in the region of the ν1 fundamental band of OCS (2050 cm–1), and N2O–HCCCCH, in the region of the ν1 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 theoretical 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.
中文翻译：
OCS–HCCCCH和N 2 O–HCCCCH二聚体的表征：理论和实验
弱结合二聚体OCS-HCCCCH的红外光谱，在ν的区域1 OCS的基本频带（2050厘米-1）和N 2 O形HCCCCH，在ν的区域1的N个基础带2 ö （2200 cm –1），在可调谐二极管/ QCL激光器探测到的超音速脉冲狭缝射流扩展中观察到。发现OCS–HCCCCH和N 2 O–HCCCCH均具有平面结构，并排的单体单元具有几乎平行的轴。这些频带具有混合旋转结构，该混合旋转结构允许估计OCS和N 2 O在其相应二聚体平面中的方向。OCS–DCCCCD和N 2的类似频段还观察到了O–DCCCCD，并发现它与正常的同位素异构体是一致的。进行了各种级别的理论计算，以找到势能表面上的固定点，优化的结构和相互作用能。对于OCS–HCCCCH，发现了四个稳定的几何形状，对于N 2 O–HCCCCH ，发现了三个稳定的几何形状。理论上的CCSD（T *）-F12c水平的旋转参数与从观测光谱获得的结果非常吻合。在两个二聚体中，实验结构对应于最低能量异构体。
更新日期：2018-05-29
中文翻译：
OCS–HCCCCH和N 2 O–HCCCCH二聚体的表征：理论和实验
弱结合二聚体OCS-HCCCCH的红外光谱，在ν的区域1 OCS的基本频带（2050厘米-1）和N 2 O形HCCCCH，在ν的区域1的N个基础带2 ö （2200 cm –1），在可调谐二极管/ QCL激光器探测到的超音速脉冲狭缝射流扩展中观察到。发现OCS–HCCCCH和N 2 O–HCCCCH均具有平面结构，并排的单体单元具有几乎平行的轴。这些频带具有混合旋转结构，该混合旋转结构允许估计OCS和N 2 O在其相应二聚体平面中的方向。OCS–DCCCCD和N 2的类似频段还观察到了O–DCCCCD，并发现它与正常的同位素异构体是一致的。进行了各种级别的理论计算，以找到势能表面上的固定点，优化的结构和相互作用能。对于OCS–HCCCCH，发现了四个稳定的几何形状，对于N 2 O–HCCCCH ，发现了三个稳定的几何形状。理论上的CCSD（T *）-F12c水平的旋转参数与从观测光谱获得的结果非常吻合。在两个二聚体中，实验结构对应于最低能量异构体。
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