Coupled cluster calculation of electron affinities of LiF

Ludwik Adamowicz; Rodney J. Bartlett

doi:10.1016/0009-2614(86)80189-0

Coupled cluster calculation of electron affinities of LiF

Ludwik Adamowicz, Rodney J. Bartlett

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18 Scopus citations

Abstract

The three lowest states of LiF^- have been studied using a combination of numerical Hartree-Fock orbitals and Slatertype orbitals as a basis set for coupled cluster calculations. The ground state electron affinity is 0.31 eV, while in the first excited state of the ion the extra electron is bound by 0.38 × 10^-2 eV and in the next state by 0.43 × 10^-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10^-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.

Original language	English (US)
Pages (from-to)	159-164
Number of pages	6
Journal	Chemical Physics Letters
Volume	129
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(86)80189-0
State	Published - Aug 1986
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Coupled cluster calculation of electron affinities of LiF",

abstract = "The three lowest states of LiF- have been studied using a combination of numerical Hartree-Fock orbitals and Slatertype orbitals as a basis set for coupled cluster calculations. The ground state electron affinity is 0.31 eV, while in the first excited state of the ion the extra electron is bound by 0.38 × 10-2 eV and in the next state by 0.43 × 10-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.",

author = "Ludwik Adamowicz and Bartlett, {Rodney J.}",

note = "Funding Information: * This research has been supported by the US AFOSR.",

year = "1986",

month = aug,

doi = "10.1016/0009-2614(86)80189-0",

language = "English (US)",

volume = "129",

pages = "159--164",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Coupled cluster calculation of electron affinities of LiF

AU - Adamowicz, Ludwik

AU - Bartlett, Rodney J.

N1 - Funding Information: * This research has been supported by the US AFOSR.

PY - 1986/8

Y1 - 1986/8

N2 - The three lowest states of LiF- have been studied using a combination of numerical Hartree-Fock orbitals and Slatertype orbitals as a basis set for coupled cluster calculations. The ground state electron affinity is 0.31 eV, while in the first excited state of the ion the extra electron is bound by 0.38 × 10-2 eV and in the next state by 0.43 × 10-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.

AB - The three lowest states of LiF- have been studied using a combination of numerical Hartree-Fock orbitals and Slatertype orbitals as a basis set for coupled cluster calculations. The ground state electron affinity is 0.31 eV, while in the first excited state of the ion the extra electron is bound by 0.38 × 10-2 eV and in the next state by 0.43 × 10-4 eV. The last value differs from Garrett's non-adiabatic estimate of 0.12 × 10-4 eV, suggesting a breakdown of the Born-Oppenheimer approximation.

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U2 - 10.1016/0009-2614(86)80189-0

DO - 10.1016/0009-2614(86)80189-0

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VL - 129

SP - 159

EP - 164

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 2

ER -

Coupled cluster calculation of electron affinities of LiF

Abstract

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