Improving analysis of infrared spectrum of van der Waals complex with theoretical calculation: Applied to Xe-N 2 O complex
Improving analysis of infrared spectrum of van der Waals complex with theoretical calculation: Applied to Xe-N 2 O complex
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DOI：
10.1016/j.jms.2017.01.004
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发表时间：
2017-03
影响因子：
1.4
通讯作者：
Lipeng Shi;Aiqing Zhao;Hongli Wang;Dapeng Yang;R. Zheng
中科院分区：
文献类型：
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作者：
Lipeng Shi;Aiqing Zhao;Hongli Wang;Dapeng Yang;R. Zheng
在N2O单体ν1区域记录了一段Xe-N2O的红外光谱，但只有5条旋转分辨谱线不能进行有效的旋转振动分析。为了改进对观测到的Xe-N2O光谱的分析，提出了一种基于三个从头算势能面（PESs）的束缚态计算的新方法。在N2O单体ν3区域内，152个转振跃迁频率的均方根偏差为0.00075 cm−1，光谱参数偏差小于0.6 MHz，理论结果与实验结果吻合良好，验证了该方法的准确性。得到了N2O单体ν1区A = 12716.1, B = 1075.2, C = 987.9 MHz的激发态旋转常数。光谱的带原点为1284.8760 cm−1，与N2O单体相比，在ν1区红移为0.0273 cm−1。实验结果与理论结果非常吻合，证实了该方法对范德华配合物红外光谱的旋转振动分析具有极大的帮助。
A section of infrared spectrum for Xe–N2O has been recorded in the N2O monomer ν1region, but just 5 rotational resolved lines cannot make an effective rovibrational analysis. To improve the analysis of our observed spectrum for Xe–N2O, a new method is developed based on the bound state calculations with three ab initio potential energy surfaces (PESs). The accuracy of this method is validated by the excellent agreement between theoretical and experimental results for 152 rovibrational transition frequencies with a root mean square deviation of 0.00075 cm−1and spectroscopic parameters with the deviation less than 0.6 MHz in the N2O monomer ν3region. The rotational constants for the excited state are derived with the values of A = 12716.1, B = 1075.2, C = 987.9 MHz in the ν1region of N2O monomer. The band origin of the spectrum is determined to be 1284.8760 cm−1with a red shift of 0.0273 cm−1compared with that of N2O monomer in the ν1region. The excellent agreement between experimental and theoretical results confirms that this new method is extremely helpful to make a rovibrational analysis for the infrared spectrum of van der Waals complex.