TY - JOUR
T1 - Solvated electron in (H 2O) 20 - dodecahedral cavity
T2 - Calculated stretch frequencies and vertical dissociation energy
AU - Khan, Arshad
N1 - Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2005/1/1
Y1 - 2005/1/1
N2 - A highly stable (H2O)20- dodecahedral cluster was identified by applying the density functional theory and 6-311++G** and aug-cc-pVDZ basis sets. This cluster has four non-H-bonding H atoms turned toward cavity and has vertical electron dissociation energy of around 1.32 eV. The examination of singly occupied molecular orbital suggests that the extra electron is located inside of the dodecahedral cage and is surrounded by 20 water molecules. Calculation of OH stretch frequencies suggests intensity maxima at around 2914 cm -1 for inward turned H atoms and around 3073 cm -1 for H-bonded H atoms. The six dangling H atoms (projected outward) show negligible intensity at around 3700 cm -1.
AB - A highly stable (H2O)20- dodecahedral cluster was identified by applying the density functional theory and 6-311++G** and aug-cc-pVDZ basis sets. This cluster has four non-H-bonding H atoms turned toward cavity and has vertical electron dissociation energy of around 1.32 eV. The examination of singly occupied molecular orbital suggests that the extra electron is located inside of the dodecahedral cage and is surrounded by 20 water molecules. Calculation of OH stretch frequencies suggests intensity maxima at around 2914 cm -1 for inward turned H atoms and around 3073 cm -1 for H-bonded H atoms. The six dangling H atoms (projected outward) show negligible intensity at around 3700 cm -1.
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U2 - 10.1016/j.cplett.2004.11.035
DO - 10.1016/j.cplett.2004.11.035
M3 - Article
AN - SCOPUS:10644294043
SN - 0009-2614
VL - 401
SP - 85
EP - 88
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -