CS2 三聚体新异构体的光谱观测和 ab initio 计算

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
A.J. Barclay , A.R.W. McKellar , A. Pietropolli Charmet , N. Moazzen-Ahmadi
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引用次数: 0

摘要

我们报告了利用可调谐激光源和脉冲超音速狭缝喷射器在 CS2 的 ν3 基本波段(6.5 μm)和 ν1 + ν3 组合波段(4.5 μm)区域观测到的 (CS2)3 新异构体的光谱观测和理论计算结果。之前观测到的 CS2 三聚体具有桶状结构,有三个等效单体,对称性为 D3。新的异构体由等效 CS2 单体交错平行的 "二聚体对 "组成,第三个 CS2 单体位于 "顶部",与已知的非环状 CO2 三聚体类似。这种结构具有 C2 旋转对称性,与三聚体的 b 惯性轴相对应,这一点已被观察到的核自旋统计所证实。Ab initio 计算正确给出了观察到的两种异构体结构,并表明它们的结合能非常接近。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Spectroscopic observation and ab initio calculations of a new isomer of the CS2 trimer

Spectroscopic observation and ab initio calculations of a new isomer of the CS2 trimer

We report spectroscopic observation and theoretical calculations of a new isomer of (CS2)3 as observed in the regions of the ν3 fundamental band of CS2 (6.5 μm) and the ν1 + ν3 combination band (4.5 μm), using tunable laser sources and a pulsed supersonic slit-jet. The previously observed CS2 trimer has a barrel-shaped structure with three equivalent monomers and D3 symmetry. The new isomer consists of a staggered parallel “dimer pair” of equivalent CS2 monomers with a third CS2 monomer sitting “on top”, similar to the known non-cyclic CO2 trimer. This structure has C2 rotational symmetry corresponding to the b inertial axis of the trimer, as proven by observed nuclear spin statistics. Ab initio calculations correctly give the two observed isomer structures and indicate that they lie very close in binding energy.

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来源期刊
CiteScore
2.70
自引率
21.40%
发文量
94
审稿时长
29 days
期刊介绍: The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.
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