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发布时间：2019-03-09

论文类型：期刊论文

发表时间：2015-08-01

发表刊物：CHINESE JOURNAL OF CHEMICAL PHYSICS

收录刊物：Scopus、CSCD、SCIE

卷号：28

期号：4

页面范围：501-508

ISSN号：1674-0068

关键字：Methanol; Carbon dioxide; Solvation; Infrared photodissociation spectroscopy; Quantum chemical calculation

摘要：The solvation of protonated methanol by carbon dioxide has been studied via a cluster model. Quantum chemical calculations of the H+ (CH3OH)(CO2)(n) (n=1-7) clusters indicate that the first solvation shell of the OH groups is completed at n=3 or 4. Besides hydrogenbond interaction, the C-CO2 center dot center dot center dot C-CO2 intermolecular interaction is also responsible for the stabilization of the larger clusters. The transfer of the proton from methanol onto CO2 with the formation of the OCOH+ moiety might be unfavorable in the early stage of solvation process. Simulated IR spectra reveal that vibrational frequencies of free O-H stretching, hydrogen-bonded O-H stretching, and O-C-O stretching of CO2 unit afford the sensitive probe for exploring the solvation of protonated methanol by carbon dioxide. IR spectra for the H+ (CH3OH)(CO2)(n) (n=1-7) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.