Electron pairing in dilute liquid metal-metal halide solutions

A. Selloni; R. Car; M. Parrinello; P. Carnevali

doi:10.1021/j100303a013

Electron pairing in dilute liquid metal-metal halide solutions

A. Selloni, R. Car, M. Parrinello, P. Carnevali

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45 Scopus citations

Abstract

Spin density functional theory is used to describe the interaction between solvated electrons in KCl in the high dilution limit. In agreement with recent calculations based on the path integral method our results for antiparallel spin predict a strong tendency to form localized bielectronic complexes. At variance with numerical path integral, our method can efficiently treat the case of parallel spins. For this case we find that electrons repel each other and localize into separate F-center-like states.

Original language	English (US)
Pages (from-to)	4947-4949
Number of pages	3
Journal	Journal of physical chemistry
Volume	91
Issue number	19
DOIs	https://doi.org/10.1021/j100303a013
State	Published - 1987
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Engineering
Physical and Theoretical Chemistry

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10.1021/j100303a013

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title = "Electron pairing in dilute liquid metal-metal halide solutions",

abstract = "Spin density functional theory is used to describe the interaction between solvated electrons in KCl in the high dilution limit. In agreement with recent calculations based on the path integral method our results for antiparallel spin predict a strong tendency to form localized bielectronic complexes. At variance with numerical path integral, our method can efficiently treat the case of parallel spins. For this case we find that electrons repel each other and localize into separate F-center-like states.",

author = "A. Selloni and R. Car and M. Parrinello and P. Carnevali",

year = "1987",

doi = "10.1021/j100303a013",

language = "English (US)",

volume = "91",

pages = "4947--4949",

journal = "Journal of physical chemistry",

issn = "0022-3654",

publisher = "American Chemical Society",

number = "19",

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TY - JOUR

T1 - Electron pairing in dilute liquid metal-metal halide solutions

AU - Selloni, A.

AU - Car, R.

AU - Parrinello, M.

AU - Carnevali, P.

PY - 1987

Y1 - 1987

N2 - Spin density functional theory is used to describe the interaction between solvated electrons in KCl in the high dilution limit. In agreement with recent calculations based on the path integral method our results for antiparallel spin predict a strong tendency to form localized bielectronic complexes. At variance with numerical path integral, our method can efficiently treat the case of parallel spins. For this case we find that electrons repel each other and localize into separate F-center-like states.

AB - Spin density functional theory is used to describe the interaction between solvated electrons in KCl in the high dilution limit. In agreement with recent calculations based on the path integral method our results for antiparallel spin predict a strong tendency to form localized bielectronic complexes. At variance with numerical path integral, our method can efficiently treat the case of parallel spins. For this case we find that electrons repel each other and localize into separate F-center-like states.

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U2 - 10.1021/j100303a013

DO - 10.1021/j100303a013

M3 - Article

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JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 19

ER -

Electron pairing in dilute liquid metal-metal halide solutions

Abstract

All Science Journal Classification (ASJC) codes

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