【摘要】 密度泛函理论计算了邻乙氧基苯酚的势能面(PES),在PES上发现了6个能量极小值。对每一极小值进行大基组的密度泛函理论计算，确认了邻乙氧基苯酚存在5个旋转异构物，其中1个异构物能量较低，可能在超声分子束实验中观察到，其它异构物，能量太高，分子数密度太低，通常在超声分子束实验中不易观察到。更多还原

【Abstract】 In this paper, the density functional theory at B3LYP/6-31G+S level are used to calculate the potential energy surfaces of o-ethoxyphenol. The stable rotamers are computed at the level of B3LYP/6-311G++(d, p). The five stable rotamers are confirmed theoretically. However, only one rotamer can be observed in the supersonic molecular beam, because the energies of other rotamers are too high to be observed.更多还原