十个新氟乙烯/CO2 簇 (C2H3F)x(CO2)y 的旋转光谱:以数据为中心的方法在复杂混合物光谱赋值中的应用

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
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引用次数: 0

摘要

利用啁啾脉冲傅立叶变换微波(CP-FTMW)光谱法测量了十个以前未观察到的氟乙烯(FE)/CO2 簇((FE)x(CO2)y,x 从 1 到 4,y 从 0 到 4)的光谱。这样就可以采用以数据为中心的方法,利用强度变化来识别属于相同簇种类或相似组成的跃迁子集,从而简化了存在的复杂簇混合物的分配过程。所有光谱都与沃森 A 还原汉密尔顿方程(包括四次畸变常数)进行了拟合,只有极少数物种需要更高阶的畸变常数才能获得令人满意的拟合结果。MP2/6-311++G(2d,2p) 和 ωB97X-D/6-31+G(d,p) 水平的计算数据根据与实验旋转常数的比较,提出了每个簇的 FE:CO2 比率和可能的结构排列。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Rotational spectra of ten new fluoroethylene/CO2 clusters, (C2H3F)x(CO2)y: Application of data-centered methods to the assignment of spectra in complex mixtures

Rotational spectra of ten new fluoroethylene/CO2 clusters, (C2H3F)x(CO2)y: Application of data-centered methods to the assignment of spectra in complex mixtures

Chirped-pulse Fourier-transform microwave (CP-FTMW) spectroscopy has been used to measure the spectra of ten previously unobserved fluoroethylene (FE)/CO2 clusters, (FE)x(CO2)y, with x from 1 to 4 and y from 0 to 4. Multiple spectra were recorded with varying concentrations of CO2 in the sample, and at least 400,000 free induction decays averaged per data set. This allowed implementation of data-centered approaches, using intensity variation, to identify subsets of transitions belonging to the same cluster species or those of similar composition, simplifying the assignment process for the complex mixture of clusters present. All spectra were fitted to Watson A-reduction Hamiltonians, including quartic distortion constants, with very few species requiring higher order distortion constants for satisfactory fits to be obtained. Computational data at MP2/6-311++G(2d,2p) and ωB97X-D/6-31+G(d,p) levels suggested FE:CO2 ratios and likely structural arrangements of each cluster based on comparisons with experimental rotational constants.

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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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