Theoretical study on stable small clusters of oxalic acid with ammonia and water.
Thermodynamically stable small clusters of oxalic acid (CO2H)2, ammonia (NH3), and water (H2O) are studied through quantum chemical calculations. The (CO2H)2-NH3 core system with up to three waters of hydration was examined by B3LYP density functional theory and MP2 molecular orbital theory with the aug-cc-pVDZ basis set. The (CO2H)2-NH3 core complexes are observed to hydrogen bond strongly and should be found in appreciably significant concentrations in the atmosphere. Subsequent hydration of the (CO2H)2-NH3 core, however, is found to be somewhat prohibitive under ambient conditions. Relative populations of the examined clusters are predicted and the binding patterns detailed. Atmospheric implications related to new particle formations are discussed.
Department of Chemistry and Biochemistry, California State University , Fullerton, California 92834, United States.
Kevin H
KH
Weber
Qian
Q
Liu
Fu-Ming
FM
Tao
D000336:Aerosols; D000641:Ammonia / Q000737:chemistry*; D001272:Atmosphere / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D019815:Oxalic Acid / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D000336:Aerosols; D014867:Water; D000641:Ammonia; D019815:Oxalic Acid