TY - JOUR
T1 - Microscopic solvation of anions in water clusters
AU - Combariza, Jaime E.
AU - Kestner, Neil R.
AU - Jortner, Joshua
PY - 1993/2/26
Y1 - 1993/2/26
N2 - We have studied the structure and energies of halide anion-water clusters X- (H2O)n, X = Cl, Br, I, and n=1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4,5 and indicate the transition from surface to interior anion states for n = 6.
AB - We have studied the structure and energies of halide anion-water clusters X- (H2O)n, X = Cl, Br, I, and n=1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4,5 and indicate the transition from surface to interior anion states for n = 6.
UR - http://www.scopus.com/inward/record.url?scp=0000014236&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(93)85592-C
DO - 10.1016/0009-2614(93)85592-C
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AN - SCOPUS:0000014236
SN - 0009-2614
VL - 203
SP - 423
EP - 428
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4
ER -