Clusters of glycolic acid with three to six water molecules
作者： Amlan K. Roy , Shaowen Hu , Ajit J. Thakkar
DOI: 10.1063/1.1851974
关键词: Ab initio quantum chemistry methods 、 Intramolecular force 、 Glycolic acid 、 Ab initio 、 Density functional theory 、 Random hexamer 、 Crystallography 、 Computational chemistry 、 Hydrogen bond 、 Chemistry 、 Molecule 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Semiempirical, ab initio, and density functional theory calculations are used to locate many low-energy minima on the potential energy surfaces of CH2OHCOOH–(H2O)n complexes with n=3,4,5,6. In clusters three, four, five water molecules, lowest-energy structure consists a (H2O)n complex, not necessarily lowest energy, hydrogen bonded carboxylic group glycolic acid. The for n=6 is similar except that hexamer both α-hydroxyl groups all clusters, intramolecular bond remains intact in
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