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Characterization of solvated electrons in hydrogen cyanide clusters: (HCN)n- (n=3, 4).
- Source :
- Journal of Chemical Physics; 2/7/2006, Vol. 124 Issue 5, p054310, 6p, 2 Diagrams, 3 Charts, 3 Graphs
- Publication Year :
- 2006
-
Abstract
- Theoretical studies of the solvated electrons (HCN)<subscript>n</subscript><superscript>-</superscript> (n=3, 4) reveal a variety of electron trapping possibilities in the (HCN)<subscript>n</subscript> (n=3, 4) clusters. Two isomers for (HCN)<subscript>3</subscript><superscript>-</superscript> and four isomers for (HCN)<subscript>4</subscript><superscript>-</superscript> are obtained at the MP2/aug-cc-pVDZ+dBF (diffusive bond functions) level of theory. In view of vertical electron detachment energies (VDEs) at the CCSD(T) level, the excess electron always “prefers” locating in the center of the system, i.e., the isomer with higher coordination number shows larger VDE value. However, the most stable isomers of the solvated electron state (HCN)<subscript>3</subscript><superscript>-</superscript> and (HCN)<subscript>4</subscript><superscript>-</superscript> are found to be the linear C<subscript>∞ν</subscript> and D<subscript>∞h</subscript> structures, respectively, but not the fullyl symmetric structures which have the largest VDE values. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 124
- Issue :
- 5
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 19705275
- Full Text :
- https://doi.org/10.1063/1.2151894