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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization
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Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization

机译：氰氨甲胺的异构体：准确的结构，能量和光谱表征。

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摘要

The structures, relative stabilities, and rotational and vibrational parameters of the Z-C-, E-C-, and N-cyanomethanimine isomers have been evaluated using state-of-the-art quantum-chemical approaches. Equilibrium geometries have been calculated by means of a composite scheme based on coupled-cluster calculations that accounts for the extrapolation to the complete basis set limit and core-correlation effects. The latter approach is proved to provide molecular structures with an accuracy of 0.001-0.002 A and 0.05-0.1 for bond lengths and angles, respectively. Systematically extrapolated ab initio energies, accounting for electron correlation through coupled-cluster theory, including up to single, double, triple, and quadruple excitations, and corrected for core-electron correlation and anharmonic zero-point vibrational energy, have been used to accurately determine relative energies and the Z-E isomerization barrier with an accuracy of about 1 kJ/mol. Vibrational and rotational spectroscopic parameters have been investigated by means of hybrid schemes that allow us to obtain rotational constants accurate to about a few megahertz and vibrational frequencies with a mean absolute error of similar to 1%. Where available, for all properties considered, a very good agreement with experimental data has been observed.
机译：Z-C-，E-C-和N-氰基甲亚胺异构体的结构，相对稳定性以及旋转和振动参数已使用最新的量子化学方法进行了评估。平衡几何已通过基于耦合聚类计算的复合方案进行了计算，该计算考虑了外推至完整基集极限和核相关效应的情况。事实证明，后一种方法可提供键长度和角度分别为0.001-0.002 A和0.05-0.1的精度的分子结构。系统地外推从头算起的能量，已通过耦合聚类理论解释了电子相关性，包括多达单，双，三重和四重激发，并已针对核电子相关性和非谐零点振动能量进行了校正，从而可以准确地确定相对能量和ZE异构化势垒，精度约为1 kJ / mol。已经通过混合方案研究了振动和旋转光谱参数，这些方案使我们能够获得精确到大约几兆赫兹的旋转常数和振动频率，平均绝对误差约为1％。对于所有考虑的特性，只要有可能，就可以观察到与实验数据的很好的一致性。

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