- 作者: 陳世忠,陳成,洪耀勳
- 作者服務機構: Department of Applied Chemistry, Chung Cheng Institute of Technology, National Defense University, Ta-His, Taoyuan, 33509, Taiwan, R.O.C.
- 中文摘要: Weakly bound linear and bent dimers, FH---X (where X = CO, OC, CNH, NCH, N2O and ON2), are investigated using the DFT B3LYP and ab initio MP2 methods with the same basis sets (6-311++G(3df,2pd)). The strengths of the H---C or H---N H-bonds in dimers FH---CO, FH---CNH, and FH---N2O are compared with those of the H---O or H---N H-bonds in dimers FH---OC, FH---NCH, and FH---ON2. The results obtained for the H-bond distances, the elongation effect of the HF bond, the red shift of the HF stretching frequency, and the energy difference between the dimer and the charge transfer reveal that the H-bonds of the first group of dimers are stronger than those of the second. The Gibbs energies calculated for the six dimer formations indicate that the weakly bound dimers are unstable at room temperature (T = 298 K) (FH---X’s R FH + X’s, AG < 0).
- 英文摘要: --
- 中文關鍵字: Weakly bound dimers; B3LYP/6-311++G(3df,2pd) level; MP2/6-311++G(3df,2pd) level; Elongation effect; Red shift; Energy difference; Gibbs energy.
- 英文關鍵字: --