TY - JOUR
T1 - Ab initio theoretical study of dipole-bound anions of molecular complexes. [H 2 O ⋯ HCN] - and [HCN ⋯ H 2 O] - anions
AU - Smith, Dayle M.A.
AU - Smets, Johan
AU - Elkadi, Yasser
AU - Adamowicz, Ludwik
N1 - Funding Information:
This study was inspired by the work of Prof. Kit Bowen and his coworkers. We thank Prof. Bowen for valuable comments and suggestions. Support for this work came from the National Science Foundation under Grant CHE-9300497.
PY - 1998/5/29
Y1 - 1998/5/29
N2 - Ab initio calculations have been performed to determine structures and adiabatic electron affinities of water complexes of hydrogen cyanide. In these systems the excess electron is bound by the dipole field of the complex. Based on the calculations we determined that, as for the neutral complexes, there are two equilibrium anion structures, [HCN⋯H2O]- and [H2O⋯HCN]-. Upon electron attachment to the neutral H2O⋯HCN complex, which the only system detected in the gas phase, its stability with respect to the HCN⋯H2O complex increases even further, from 1.4 kcal/mol to 3.0 kcal/mol. The adiabatic electron affinities of H2O⋯HCN and HCN⋯H2O complexes are predicted to be 86 and 17 meV, respectively.
AB - Ab initio calculations have been performed to determine structures and adiabatic electron affinities of water complexes of hydrogen cyanide. In these systems the excess electron is bound by the dipole field of the complex. Based on the calculations we determined that, as for the neutral complexes, there are two equilibrium anion structures, [HCN⋯H2O]- and [H2O⋯HCN]-. Upon electron attachment to the neutral H2O⋯HCN complex, which the only system detected in the gas phase, its stability with respect to the HCN⋯H2O complex increases even further, from 1.4 kcal/mol to 3.0 kcal/mol. The adiabatic electron affinities of H2O⋯HCN and HCN⋯H2O complexes are predicted to be 86 and 17 meV, respectively.
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U2 - 10.1016/S0009-2614(98)00340-6
DO - 10.1016/S0009-2614(98)00340-6
M3 - Article
AN - SCOPUS:0032577110
SN - 0009-2614
VL - 288
SP - 609
EP - 615
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -