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首页> 外文期刊>The Journal of Chemical Physics >A COMBINED THEORETICAL AND EXPERIMENTAL DETERMINATION OF THE ELECTRONIC SPECTRUM OF ACETONE
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A COMBINED THEORETICAL AND EXPERIMENTAL DETERMINATION OF THE ELECTRONIC SPECTRUM OF ACETONE

机译：理论和实验的组合测定丙酮的电子光谱

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A combined ab initio and experimental investigation has been performed of the main features of the electronic spectrum of acetone. Vertical transition energies have been calculated from the ground to the n(y) --> pi*, pi --> pi*, sigma --> pi*, and the n = 3 Rydberg states. In addition, the (1)A(1) energy surfaces have been studied as functions of the CO bond length. The (1)A(1) 3p and 3d states were found to be heavily perturbed by the pi --> pi* state. Resonant multiphoton ionization and polarization-selected photoacoustic spectra of acetone have been measured and observed transitions were assigned on internal criteria. The calculated vertical transition energies to the n(y) --> pi* and all Rydberg states were found to be in agreement with experiment. This includes the 3s-, all three 3p-, and the A(1), B-1, and B-2 3d-Rydberg states. By contrast, there is little agreement between the calculated and experimental relative intensities of the A, and B, 3d-Rydberg transitions. In addition, anomalously intense high vibrational overtone bands of one of the 3p-Rydberg transitions have been observed. These results confirm the strong perturbation of the 3p- and 3d-Rydberg states by the pi --> pi* state found in the theoretical calculation and support the calculated position of this unobserved state. (C) 1996 American Institute of Physics. [References: 43]
机译：已对丙酮电子光谱的主要特征进行了从头开始和实验相结合的研究。已经计算出从地面到n（y）-> pi *，pi-> pi *，sigma-> pi *的垂直跃迁能，并且n = 3里德堡态。另外，已经研究了（1）A（1）的能表面作为CO键长度的函数。发现（1）A（1）的3p和3d状态受到pi-> pi *状态的严重干扰。已测量了丙酮的共振多光子电离和偏振选择的光声光谱，并根据内部标准指定了观察到的跃迁。计算得出的到n（y）-> pi *的垂直跃迁能和所有Rydberg态都与实验一致。这包括3s-，所有三个3p-以及A（1），B-1和B-2 3d-Rydberg状态。相比之下，A和B，3d-Rydberg转换的计算强度和实验相对强度之间几乎没有一致性。此外，已观察到3p-Rydberg过渡之一的异常强烈的高振动泛音带。这些结果证实了在理论计算中发现的pi-> pi *状态对3p-和3d-Rydberg态产生了强烈的扰动，并支持该未观察到的状态的计算位置。 （C）1996年美国物理研究所。 [参考：43]

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