Electronic properties of the electride-type molecule Li(9-crown-3)2. Comparison of Hartree-Fock and local density approximations: Implications for crystalline crown ether electrides

R. Rencsok; K. A. Jackson; T. A. Kaplan; J. F. Harrison; M. R. Pederson

doi:10.1016/0009-2614(96)01097-4

Electronic properties of the electride-type molecule Li(9-crown-3)₂. Comparison of Hartree-Fock and local density approximations: Implications for crystalline crown ether electrides

R. Rencsok, K. A. Jackson, T. A. Kaplan, J. F. Harrison, M. R. Pederson

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

4 Scopus citations

Abstract

We consider the title molecule and its positive ion and calculate the HOMO charge density for the neutral molecule and the potentials for the positive ion, using the Hartree-Fock (HF) and local density approximation (LDA). Both approximations suggest that the ground state of the neutral is Rydberg-like with a spatially extended HOMO charge density with the LDA density considerably more compact than the HF. We analyze this difference in terms of the potential energy seen by the HOMO electrons in the two approximations.

Original language	English
Pages (from-to)	207-212
Number of pages	6
Journal	Chemical Physics Letters
Volume	262
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(96)01097-4
State	Published - Nov 15 1996

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@article{ea36d24ef20b41028090f0304f90c7fb,

title = "Electronic properties of the electride-type molecule Li(9-crown-3)2. Comparison of Hartree-Fock and local density approximations: Implications for crystalline crown ether electrides",

abstract = "We consider the title molecule and its positive ion and calculate the HOMO charge density for the neutral molecule and the potentials for the positive ion, using the Hartree-Fock (HF) and local density approximation (LDA). Both approximations suggest that the ground state of the neutral is Rydberg-like with a spatially extended HOMO charge density with the LDA density considerably more compact than the HF. We analyze this difference in terms of the potential energy seen by the HOMO electrons in the two approximations.",

author = "R. Rencsok and Jackson, {K. A.} and Kaplan, {T. A.} and Harrison, {J. F.} and Pederson, {M. R.}",

note = "Funding Information: We acknowledge important help from Dr. Joey Storer, of CRAY Research, in the correlation calculations of Li(NH3) 4. This work was partially supported by NSF grant DMR 9213824.",

year = "1996",

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doi = "10.1016/0009-2614(96)01097-4",

language = "English",

volume = "262",

pages = "207--212",

journal = "Chemical Physics Letters",

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publisher = "Chemical Physics Letters",

number = "3-4",

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Electronic properties of the electride-type molecule Li(9-crown-3)₂. Comparison of Hartree-Fock and local density approximations: Implications for crystalline crown ether electrides. / Rencsok, R.; Jackson, K. A.; Kaplan, T. A. et al.
In: Chemical Physics Letters, Vol. 262, No. 3-4, 15.11.1996, p. 207-212.

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

TY - JOUR

T1 - Electronic properties of the electride-type molecule Li(9-crown-3)2. Comparison of Hartree-Fock and local density approximations

T2 - Implications for crystalline crown ether electrides

AU - Rencsok, R.

AU - Jackson, K. A.

AU - Kaplan, T. A.

AU - Harrison, J. F.

AU - Pederson, M. R.

N1 - Funding Information: We acknowledge important help from Dr. Joey Storer, of CRAY Research, in the correlation calculations of Li(NH3) 4. This work was partially supported by NSF grant DMR 9213824.

PY - 1996/11/15

Y1 - 1996/11/15

N2 - We consider the title molecule and its positive ion and calculate the HOMO charge density for the neutral molecule and the potentials for the positive ion, using the Hartree-Fock (HF) and local density approximation (LDA). Both approximations suggest that the ground state of the neutral is Rydberg-like with a spatially extended HOMO charge density with the LDA density considerably more compact than the HF. We analyze this difference in terms of the potential energy seen by the HOMO electrons in the two approximations.

AB - We consider the title molecule and its positive ion and calculate the HOMO charge density for the neutral molecule and the potentials for the positive ion, using the Hartree-Fock (HF) and local density approximation (LDA). Both approximations suggest that the ground state of the neutral is Rydberg-like with a spatially extended HOMO charge density with the LDA density considerably more compact than the HF. We analyze this difference in terms of the potential energy seen by the HOMO electrons in the two approximations.

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U2 - 10.1016/0009-2614(96)01097-4

DO - 10.1016/0009-2614(96)01097-4

M3 - Article

AN - SCOPUS:0030588868

SN - 0009-2614

VL - 262

SP - 207

EP - 212

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Electronic properties of the electride-type molecule Li(9-crown-3)₂. Comparison of Hartree-Fock and local density approximations: Implications for crystalline crown ether electrides

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