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- W2009293880 abstract "We present an ab initio study of the interaction of the stratospherically significant compounds HOCl, HCl, H2O, and Cl2 with four water molecules representing an adsorption site on the surface of hexagonal ice. Using the 6-311++G(d,p) basis set and geometries optimized at the MP2 level of theory, the interaction energies of HOCl, HCl, H2O, and Cl2 with the water tetramer were found to be −37, −26, −17, and −11 kJ/mol, respectively. Results indicate that when a small foreign molecule interacts with a water adsorption site in these systems, both adsorbed molecule and adsorption site maintain their original geometric and electronic structure. Optimized geometries of the test molecules at the prototypical ice adsorption site are reported." @default.
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- W2009293880 date "1998-02-01" @default.
- W2009293880 modified "2023-09-28" @default.
- W2009293880 title "Ab Initio Study of HOCl, HCl, H<sub>2</sub>O, and Cl<sub>2</sub> Interacting with Four Water Molecules" @default.
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- W2009293880 doi "https://doi.org/10.1021/jp972515r" @default.
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