In this paper systematic DFT calculations were carried out to study hydrogen bond cooperativity of linear and cyclic clusters consisting of up to 5 molecules of methanol at B3LYP/6-311++G(d,p) level.

• 摘要用DFT方法在B3LYP/6-311++G(d,P)水平下研究了甲醇线性和环状分子簇。