The Conformers of Hydroxyacetaldehyde

详细信息    查看全文

• 作者：Yanping Fan ; Lai Peng Leong ; Ryan P. A. Bettens
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：June 14, 2007
• 年：2007
• 卷：111
• 期：23
• 页码：5081 - 5085
• 全文大小：277K
• 年卷期：v.111,no.23(June 14, 2007)
• ISSN：1520-5215

文摘

Both two and eighteen dimensional quantum diffusion Monte Carlo (DMC) calculations were used to studythe isomers of hydroxyacetaldehyde. A total of four unique minima, and the transition states connectingthem, were located. Both two and eighteen dimensional potential energy surfaces were generated and used inthe DMC runs. The rotational constants for the global minimum were predicted for all experimentally identifiedisotopomers and an approximate equilibrium structure obtained by combining our theoretical results with theexperimentally observed rotational constants. The results obtained for the remaining isomers indicate that notall of them can be isolated in the gas phase.