A first principles study of the acetylene–water interaction
A first principles study of the acetylene–water interaction
复制标题
乙炔-水相互作用的第一原理研究
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
S. Xantheas
中科院分区：
文献类型：
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作者：
D. Tzeli;A. Mavridis;S. Xantheas
我们对乙炔-水（AW）基态势能面（PES）上的驻点进行了广泛的研究，旨在为所考虑的两种不同的键合情况建立准确的能量学。这些排列包括水作为一个乙炔氢原子的质子受体或三键的质子供体的排列。我们使用了一个层次的理论方法来解释电子相关性[MP2（二阶Moller-Plesset）， MP4（四阶Moller-Plesset）和CCSD(T)（耦合簇单双三重）]以及一系列增加尺寸的增强相关一致基集（aug-cc-pVnZ, n=2,3,4）。我们进一步研究了由于基集叠加误差（BSSE）引起的校正的影响。我们发现，这些对改变PES的质量特征有很大的影响。它们负责为全局最小值产生更高（C2v）对称性的结构。零点能量（ZPE）正确…
We present an extensive study of the stationary points on the acetylene–water (AW) ground-state potential energy surface (PES) aimed in establishing accurate energetics for the two different bonding scenarios that are considered. Those include arrangements in which water acts either as a proton acceptor from one of the acetylene hydrogen atoms or a proton donor to the triple bond. We used a hierarchy of theoretical methods to account for electron correlation [MP2 (second-order Moller–Plesset), MP4 (fourth-order Moller–Plesset), and CCSD(T) (coupled-cluster single double triple)] coupled with a series of increasing size augmented correlation consistent basis sets (aug-cc-pVnZ, n=2,3,4). We furthermore examined the effect of corrections due to basis set superposition error (BSSE). We found that those have a large effect in altering the qualitative features of the PES of the complex. They are responsible for producing a structure of higher (C2v) symmetry for the global minimum. Zero-point energy (ZPE) correc...