邻苯甲腈的毫米波旋转光谱、内旋势垒和DFT计算

原子与分子物理学报 Pub Date : 2011-07-26 DOI:10.1155/2011/480396

A. I. Jaman, P. H. Kumar, P. Bangal

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引用次数: 3

摘要

在50.0 ~ 75.0 GHz频率范围内，研究了邻甲苯腈(C6H4CH3CN)在地面扭转状态下的毫米波旋转光谱。许多高j旋转谱线由于甲基顶的内旋引起了大的A-E分裂。对92个跃迁的A- e分裂进行最小二乘分析，确定了内部旋转参数的精确值。将观测到的参数与先前报道的实验值和DFT计算结果进行了比较。

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Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile

The millimeter-wave rotational spectra of o-tolunitrile (C6H4CH3CN) have been investigated in the ground torsional state in the frequency range 50.0–75.0 GHz. Many high-J rotational lines with large A-E splitting due to internal rotation of the methyl top have been assigned. A least squares analysis of the A-E splitting of 92 transitions resulted in the determination of accurate values of internal rotation parameters. The observed parameters were compared with the previously reported experimental values and DFT calculation results.

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原子与分子物理学报

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