Ab initio calculations of hydrogen-bonded carboxylic acid cluster systems: Dimer evaporations

作者：Zhang RQ; Lifshitz C

来源：Journal of Physical Chemistry, 1996, 100(3): 960-966.

DOI：10.1021/jp951843t

Ab initio calculations were performed on proton bound formic acid and acetic acid dusters, (RCOOHH+ at various levels of theory. Three types of competitive structures were deduced: Open-chain structures are favored energetically for lower members (n less than or equal to 5) of the duster series, chains terminated with a cyclic dimer unit at one end for intermediate n and chains terminated by cyclic dimer units at both ends are favored for high n (n greater than or equal to 6). The computational results corroborate previously reported experimental results from this laboratory, according to which there is a changeover from monomer evaporation from clusters of low n to dimer evaporation at n greater than or equal to 6 for R = H. Fairly good agreement was obtained between calculated and experimental binding energies.

• 出版日期1996-1-18
• 单位山东大学