Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.
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DOI：
10.1063/1.4817401
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发表时间：
2013-08-21
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影响因子：
--
通讯作者：
Barone V
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文献类型：
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作者：
Carnimeo I;Puzzarini C;Tasinato N;Stoppa P;Charmet AP;Biczysko M;Cappelli C;Barone V
最近实现的红外强度的计算超越了双谐波近似[Bloino，J.; Barone，V.J.Chem.Phys.2012，136，124108]为广泛的分子系统的红外光谱的常规计算铺平了道路。卤代有机化合物代表了一类有趣的分子，从大气和计算的角度来看，由于与卤素原子有关的特殊化学特征。在这项工作中，我们模拟了8个卤代分子（CH 2 F2，CHBrF 2，CH 2 DBr，CF 3 Br，CH 2 CHF，CF 2 CFCl，cis-CHFCHBr，cis-CHFCHI）的红外光谱，使用两个常见的混合和双混合密度泛函结合双和三重zeta质量基组（SNSD和cc-pVTZ），以及采用耦合簇理论与基组至少三重zeta质量。最后，我们将我们的结果与现有的实验光谱进行比较，目的是检查计算方法的准确性和性能。
The recent implementation of the computation of IR intensities beyond the double-harmonic approximation [Bloino, J.; Barone, V. J. Chem. Phys. 2012, 136, 124108] paved the route to routine calculations of infrared spectra for a wide set of molecular systems. Halogenated organic compounds represent an interesting class of molecules, from both an atmospheric and computational point of view, due to the peculiar chemical features related to the halogen atoms. In this work we simulate the IR spectra of eight halogenated molecules (CH2F2, CHBrF2, CH2DBr, CF3Br, CH2CHF, CF2CFCl, cis-CHFCHBr, cis-CHFCHI), using two common hybrid and double-hybrid density functionals in conjunction with both double- and triple-zeta quality basis sets (SNSD and cc-pVTZ) as well as employing the coupled-cluster theory with basis sets of at least triple-zeta quality. Finally, we compare our results with available experimental spectra, with the aim of checking the accuracy and the performances of the computational approaches.