TY - JOUR
T1 - An excess electron suspended between two polar molecules. Ab initio study of uracil · H2O and uracil · HF anions
AU - Jalbout, Abraham F.
AU - Hall-Black, Caitlin S.
AU - Adamowicz, Ludwik
N1 - Funding Information:
This work considerably benefited from discussions with Prof. Kit Bowen and Dr. M. Gutowski. The authors acknowledge the support from the National Science Foundation and from the Japan Society for the Promotion of Science (LA).
PY - 2002/3/5
Y1 - 2002/3/5
N2 - Metastable anions of uracil complexes with water and hydrogen fluoride where the excess electron is suspended between the two monomers have been investigated using ab initio calculations. Anions of this class can be formed by attachment of a polar molecule to a dipole-bound excess electron of the uracil anion. This provides a bonding effect sufficient to stabilize the dimer in a local minimum of the potential energy surface. Removal of the excess electron leads to a significant change of the structure of the complex which rearranges and forms a conventional hydrogen-bonded dimer.
AB - Metastable anions of uracil complexes with water and hydrogen fluoride where the excess electron is suspended between the two monomers have been investigated using ab initio calculations. Anions of this class can be formed by attachment of a polar molecule to a dipole-bound excess electron of the uracil anion. This provides a bonding effect sufficient to stabilize the dimer in a local minimum of the potential energy surface. Removal of the excess electron leads to a significant change of the structure of the complex which rearranges and forms a conventional hydrogen-bonded dimer.
UR - http://www.scopus.com/inward/record.url?scp=0037022950&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037022950&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00121-5
DO - 10.1016/S0009-2614(02)00121-5
M3 - Article
AN - SCOPUS:0037022950
VL - 354
SP - 128
EP - 133
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -