【摘要】 我们阐述了基于从头算的H2O-H2O四维分子间势能面(IPS).利用超分子方法MP3理论基准面,计算6305个能量点,用完全均衡校正法消除基组重叠误差.势能曲线特征如井深、势能最小值的位置也做了详细研究,对变化位置的震动频率也做了全面分析.更多还原

【Abstract】 A new four-dimensional intermolecular potential energy surface(IPS) for H2O dimer on the basis of ab initio calculations is presented.6305 energy points were calculated with the supermolecular approach MP3 level of theory.Full counterpoise correction has been used to eliminate the basis set superposition error.Characteristics of the potential energy curves,such as well-depth,position of the potential minimum,etc.have been studied in detail.Vibrational frequencies for the variable positions have been completely analysed.更多还原