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J Phys Chem A. 2008 Nov 20;112(46):11817-23. doi: 10.1021/jp8057004. Epub 2008 Oct 28.

Excess electrons bound to small ammonia clusters.

Author information

1
Department of Chemistry and Physics, Southeastern Louisiana University, Hammond, Louisiana 70402, USA. Thomas.Sommerfeld@selu.edu

Abstract

Dipole-bound anions of small water clusters (H2O) N- (N >or= 2) are well-known from experiment and theory. In contrast, the smallest ammonia cluster anion detected so far is the 13-mer (NH3)13-. Here dipole-bound states of small ammonia clusters (NH3)N- (N = 2, 3, 4) are investigated using coupled-cluster ab initio methods. The trimer is found to be the smallest ammonia cluster able to form a dipole bound state, and its vertical detachment energy is predicted to be 27 meV, somewhat smaller than that of the water dimer. For the ammonia tetramer dipole-bound states with triple-acceptor monmers are identified akin to the well-studied double-acceptor binding motif of water cluster anions. Moreover, a (NH3)6-)hexamer that has been considered as a model for a cavity-bound state is examined. Ab initio results for this system challenge the notion that an electron localized in an ammonia cavity can be thought of as a delocalized radical anion.

PMID:
18954033
DOI:
10.1021/jp8057004

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