[35Cl]-和[37Cl]-氯苯二十一个振动态的转动光谱

IF 1.4 4区 物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
P. Matisha Dorman , Brian J. Esselman , P. Bryan Changala , Michael C. McCarthy , R. Claude Woods , Robert J. McMahon
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引用次数: 0

摘要

对[35Cl]-和[37Cl]-氯苯(C6H5Cl)在2 ~ 18 GHz和130 ~ 360 GHz范围内的旋转光谱进行了研究,对21个振动态的近4万个跃迁进行了测量、分配和最小二乘拟合。将先前测得的[35Cl]-和[37Cl]-氯苯基态跃迁与新测得的跃迁相结合,拟合到低误差(σ总拟合<0.05 MHz)的a -还原偏六分哈密顿模型。对2-18 GHz谱线的分析可以得到两种同位素基态谱线的核超精细耦合常数,而对130-360 GHz谱线的测量提供了足够的信息,首次确定了基态的六元离心畸变常数。根据这些在室温下收集的毫米波数据,确定了[35Cl]-氯苯(ν20, ν30, ν11, ν14, ν19, ν29和ν18)和[37Cl]-氯苯(ν20, ν30, ν11)的最低能量基本谱的光谱常数。与先前对氯芳烃的研究一样,计算得到的(B3LYP/ 6-311 +G(2d,p))光谱常数与实验测定值非常接近。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Rotational spectra of twenty-one vibrational states of [35Cl]-and [37Cl]-chlorobenzene

Rotational spectra of twenty-one vibrational states of [35Cl]-and [37Cl]-chlorobenzene

The rotational spectra of [35Cl]- and [37Cl]-chlorobenzene (C6H5Cl) have been studied from 2 to 18 GHz and 130–360 GHz, resulting in the measurement, assignment, and least-squares fitting of almost 40,000 transitions of twenty-one vibrational states. Previously measured [35Cl]- and [37Cl]-chlorobenzene ground-state transitions were combined with newly measured transitions and fit to A-reduced, partial sextic Hamiltonian models with low-error (σtotal fit <0.05 MHz). Analysis of the 2–18 GHz spectrum allowed for refinement of the nuclear hyperfine coupling constants for the ground-state spectra of both isotopologues, while measurement of the 130–360 GHz spectrum provided sufficient information to determine the sextic centrifugal distortion constants of the ground states for the first time. From these millimeter-wave data collected at room temperature, the spectroscopic constants for the lowest-energy fundamentals of [35Cl]-chlorobenzene (ν20, ν30, ν11, ν14, ν19, ν29 and ν18) and [37Cl]-chlorobenzene (ν20, ν30, ν11) were determined. As with previous studies of chloroarenes, the computed (B3LYP/6–311+G(2d,p)) spectroscopic constants show quite close agreement with the experimentally determined values.

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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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