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Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO
Jun Li*
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
Abstract:
Criegee intermediates are of significance in the atmospheric chemistry. In this work, the rovibrational spectra of the simplest deuterated Criegee intermediate, CD2OO, were studied by a vibrational self-consistent eld/virtual con guration interaction (VSCF/VCI) method based on a nine-dimensional accurate potential energy surface and dipole surface for its ground electronic state. The calculated fundamental vibrational frequencies and rotational constants are in excellent agreement with the available experimental results. These data are useful for further spectroscopic studies of CD2OO. Especially, the rotational constants for excited vibrational levels are essential for experimental spectral assignments. However, the infrared intensities from different resources, including the current computation, the experiment, and previous calculations at the NEVPT2 and B3LYP levels, deviate significantly.
Key words:  Criegee intermediates, Vibrational spectra, Rotational constants, Multimode calculations, Potential energy surface
FundProject:
氘代最简单Criegee中间体CD2OO的振转光谱研究
李军*
重庆大学化学化工学院,重庆 401331
摘要:
本文采用振动自洽场/虚组态相关(VSCF/VCI)方法计算了氘代最简单Criegee中间体CD2OO的振动和转动光谱. 计算得到的基频振动频率和转动常数与已有实验吻合. 这些数据可以用于未来该体系的光谱研究,特别是振动激发的转动常数对于实验光谱指认非常重要. 另外,不同来源的光谱强度,包括本文理论计算,文献中在NEVPT2和B3LYP水平上的计算结果以及实验结果,互相之间均不符合.
关键词:  Criegee中间体,振动光谱,转动常数,多模式计算,势能面
DOI:10.1063/1674-0068/cjcp1911195
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