Quantum cluster equilibrium theory of liquids: temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ethanol
Quantum cluster equilibrium theory of liquids: temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ethanol
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液体的量子簇平衡理论：液体乙醇中温度相关的化学位移、四极耦合常数和振动频率
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
T. Farrar
中科院分区：
文献类型：
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作者：
R. Ludwig;F. Weinhold;T. Farrar
用量子团簇平衡从头算方法计算了250 ~ 350 K温度范围内氢和氧的NMR化学位移、氘的NMR四极耦合常数和液体乙醇OH键的振动频率，并与实验测量值进行了比较.计算的NMR化学位移、四极耦合常数和红外振动频率与实验测量值符合得很好。结果表明，液体乙醇的主要成分是环状四聚体和五聚体结构，而不是线性结构。
Temperature dependent NMR chemical shifts for hydrogen and oxygen, NMR quadrupole coupling constants for deuterium and vibrational frequencies for the OH bond of liquid ethanol are calculated for the temperature range 250 to 350 K using the ab initio quantum cluster equilibrium method and compared with experimental measurements. The calculated NMR chemical shifts, quadrupole coupling constants and infrared vibrational frequencies are in good agreement with experimental measurements. The results indicate that cyclic tetramer and pentamer structures rather than linear structures are the principal components of liquid ethanol.