Ab initio theoretical study of dipole-bound anions of molecular complexes. [H 2 O ⋯ HCN] - and [HCN ⋯ H 2 O] - anions

Dayle M.A. Smith; Johan Smets; Yasser Elkadi; Ludwik Adamowicz

doi:10.1016/S0009-2614(98)00340-6

Ab initio theoretical study of dipole-bound anions of molecular complexes. [H ₂ O ⋯ HCN] ^- and [HCN ⋯ H ₂ O] ^- anions

Dayle M.A. Smith
, Johan Smets
, Yasser Elkadi
, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	609-615
Number of pages	7
Journal	Chemical Physics Letters
Volume	288
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(98)00340-6
State	Published - May 29 1998

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{2fa539c540b6405e87fc5a1a28a1e6cc,

title = "Ab initio theoretical study of dipole-bound anions of molecular complexes. [H 2 O ⋯ HCN] - and [HCN ⋯ H 2 O] - anions",

abstract = "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.",

author = "Smith, \{Dayle M.A.\} and Johan Smets and Yasser Elkadi and Ludwik Adamowicz",

note = "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.",

year = "1998",

month = may,

day = "29",

doi = "10.1016/S0009-2614(98)00340-6",

language = "English (US)",

volume = "288",

pages = "609--615",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "5-6",

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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.

UR - https://www.scopus.com/pages/publications/0032577110

UR - https://www.scopus.com/pages/publications/0032577110#tab=citedBy

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 -

Ab initio theoretical study of dipole-bound anions of molecular complexes. [H ₂ O ⋯ HCN] ^- and [HCN ⋯ H ₂ O] ^- anions

Abstract

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