Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations
Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations
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DOI：
10.1016/j.jms.2019.06.005
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发表时间：
2019-08-01
影响因子：
1.4
通讯作者：
Yurchenko, Sergei N.
中科院分区：
文献类型：
--
作者：
Adam, Ahmad Y.;Jensen, Per;Yurchenko, Sergei N.
采用第一性原理变分法模拟了甲基自由基（（CH 3）-C-12）的电子基态非共振拉曼光谱.计算是基于高水平的从头计算势能和偶极矩表面的CH 3和采用的通用程序TROVE中实现的振转动力学的精确变分处理[S. N.尤尔琴科，W。Thiel和P.詹森，J. Mol.光谱分析245，126-140（2007）; A. Yachmenev和S. N. Yurchenko，J.Chem.Phys.143，014105（2015）]。TROVE可以适用于任意大小的分子，我们在这里扩展其功能，对模拟的拉曼光谱。CH 3的模拟被发现是在一个很好的协议与现有的实验数据。(C)2019爱思唯尔公司All rights reserved.
We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical ((CH3)-C-12) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH3 and employ the accurate variational treatment of the ro-vibrational dynamics implemented in the general code TROVE [S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126-140 (2007); A. Yachmenev and S. N. Yurchenko, J. Chem. Phys. 143, 014105 (2015)]. TROVE can be applied to arbitrary molecules of moderate size and we extend here its capabilities towards simulations of Raman spectra. The simulations for CH3 are found to be in a good agreement with the available experimental data. (C) 2019 Elsevier Inc. All rights reserved.