Dipole-bound anion of hydrogen fluoride dimer: Theoretical ab initio study

Riet Ramaekers; Dayle M.A. Smith; Yasser Elkadi; Ludwik Adamowicz

doi:10.1016/S0009-2614(97)00904-4

Dipole-bound anion of hydrogen fluoride dimer: Theoretical ab initio study

Riet Ramaekers
, Dayle M.A. Smith
, Yasser Elkadi
, Ludwik Adamowicz

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

15 Scopus citations

Abstract

Ab initio calculations have been performed to determine the electron affinity of the hydrogen fluoride dimer, (HF)₂. Although, a single hydrogen fluoride molecule does not form a stable stationary state with an excess electron, the hydrogen fluoride dimer has a positive electron affinity. In this system the excess electron is bound by the dipole field of the complex. The present theoretical calculations render the value of adiabatic electron affinity equal to 52 meV. The calculated value is in a good agreement with experimental result of 63 ± 6 meV of Bowen and coworkers.

Original language	English (US)
Pages (from-to)	269-274
Number of pages	6
Journal	Chemical Physics Letters
Volume	277
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(97)00904-4
State	Published - Oct 3 1997

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{3634af0c512040f6aadc6c193a8ca9cd,

title = "Dipole-bound anion of hydrogen fluoride dimer: Theoretical ab initio study",

abstract = "Ab initio calculations have been performed to determine the electron affinity of the hydrogen fluoride dimer, (HF)2. Although, a single hydrogen fluoride molecule does not form a stable stationary state with an excess electron, the hydrogen fluoride dimer has a positive electron affinity. In this system the excess electron is bound by the dipole field of the complex. The present theoretical calculations render the value of adiabatic electron affinity equal to 52 meV. The calculated value is in a good agreement with experimental result of 63 ± 6 meV of Bowen and coworkers.",

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

note = "Funding Information: Kit Bowen and his coworkers. We thank Professor Bowen for sending to us his manuscript describing the experimental work on the (HF)\textasciitilde{} dimer prior to publication. Support for this work was provided by the National Science Foundation under Grant CHE-9300497.",

year = "1997",

month = oct,

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doi = "10.1016/S0009-2614(97)00904-4",

language = "English (US)",

volume = "277",

pages = "269--274",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Dipole-bound anion of hydrogen fluoride dimer

T2 - Theoretical ab initio study

AU - Ramaekers, Riet

AU - Smith, Dayle M.A.

AU - Elkadi, Yasser

AU - Adamowicz, Ludwik

N1 - Funding Information: Kit Bowen and his coworkers. We thank Professor Bowen for sending to us his manuscript describing the experimental work on the (HF)~ dimer prior to publication. Support for this work was provided by the National Science Foundation under Grant CHE-9300497.

PY - 1997/10/3

Y1 - 1997/10/3

N2 - Ab initio calculations have been performed to determine the electron affinity of the hydrogen fluoride dimer, (HF)2. Although, a single hydrogen fluoride molecule does not form a stable stationary state with an excess electron, the hydrogen fluoride dimer has a positive electron affinity. In this system the excess electron is bound by the dipole field of the complex. The present theoretical calculations render the value of adiabatic electron affinity equal to 52 meV. The calculated value is in a good agreement with experimental result of 63 ± 6 meV of Bowen and coworkers.

AB - Ab initio calculations have been performed to determine the electron affinity of the hydrogen fluoride dimer, (HF)2. Although, a single hydrogen fluoride molecule does not form a stable stationary state with an excess electron, the hydrogen fluoride dimer has a positive electron affinity. In this system the excess electron is bound by the dipole field of the complex. The present theoretical calculations render the value of adiabatic electron affinity equal to 52 meV. The calculated value is in a good agreement with experimental result of 63 ± 6 meV of Bowen and coworkers.

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U2 - 10.1016/S0009-2614(97)00904-4

DO - 10.1016/S0009-2614(97)00904-4

M3 - Article

AN - SCOPUS:0031551556

SN - 0009-2614

VL - 277

SP - 269

EP - 274

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Dipole-bound anion of hydrogen fluoride dimer: Theoretical ab initio study

Abstract

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