TY - JOUR
T1 - Surface and interior states of iodide-water clusters
AU - Combariza, Jaime E.
AU - Kestner, Neil R.
AU - Jortner, Joshua
PY - 1994/4/15
Y1 - 1994/4/15
N2 - We present ab initio molecular orbital calculations on vertical ionization potentials of surface and interior anion structures of I-(H2O)n (n=7, 8) clusters. The 'magic number' in the differential ionization potential of I-(H2O)6 is accounted for by the dominance of surface structures for n=2-5, the 'transition' from a surface structure to an interior structure at n=6 and the prevalence of the solvation shell closure for n=7, 8.
AB - We present ab initio molecular orbital calculations on vertical ionization potentials of surface and interior anion structures of I-(H2O)n (n=7, 8) clusters. The 'magic number' in the differential ionization potential of I-(H2O)6 is accounted for by the dominance of surface structures for n=2-5, the 'transition' from a surface structure to an interior structure at n=6 and the prevalence of the solvation shell closure for n=7, 8.
UR - http://www.scopus.com/inward/record.url?scp=24244472081&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(94)87032-2
DO - 10.1016/0009-2614(94)87032-2
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AN - SCOPUS:24244472081
SN - 0009-2614
VL - 221
SP - 156
EP - 160
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -