TY - JOUR
T1 - Ab initio study of HOCl, HCl, H2O, and Cl2 interacting with four water molecules
AU - Geiger, Franz M.
AU - Hicks, Janice M.
AU - De Dios, Angel C.
PY - 1998/2/26
Y1 - 1998/2/26
N2 - 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.
AB - 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.
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U2 - 10.1021/jp972515r
DO - 10.1021/jp972515r
M3 - Article
AN - SCOPUS:0031998505
VL - 102
SP - 1514
EP - 1522
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 9
ER -