An excess electron trapped in molecular tweezers: Ab initio study

Abraham F. Jalbout; Claudio A. Morgado; Ludwik Adamowicz

doi:10.1016/j.cplett.2003.10.155

An excess electron trapped in molecular tweezers: Ab initio study

Abraham F. Jalbout, Claudio A. Morgado, Ludwik Adamowicz

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Abstract

In this work, we have used theoretical ab initio calculations to design a molecular trap for an excess electron consisting of two chains of hydrogen-bonded HF molecules and a water molecule. A system with a 'tweezers'-type shape has been found, where the excess electron is localized between two HF molecules in a ⋯FH·e·HF⋯ bridge.

Original language	English (US)
Pages (from-to)	317-320
Number of pages	4
Journal	Chemical Physics Letters
Volume	383
Issue number	3-4
DOIs	https://doi.org/10.1016/j.cplett.2003.10.155
State	Published - Jan 8 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2003.10.155

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title = "An excess electron trapped in molecular tweezers: Ab initio study",

abstract = "In this work, we have used theoretical ab initio calculations to design a molecular trap for an excess electron consisting of two chains of hydrogen-bonded HF molecules and a water molecule. A system with a 'tweezers'-type shape has been found, where the excess electron is localized between two HF molecules in a ⋯FH·e·HF⋯ bridge.",

author = "Jalbout, {Abraham F.} and Morgado, {Claudio A.} and Ludwik Adamowicz",

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AU - Morgado, Claudio A.

AU - Adamowicz, Ludwik

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Y1 - 2004/1/8

N2 - In this work, we have used theoretical ab initio calculations to design a molecular trap for an excess electron consisting of two chains of hydrogen-bonded HF molecules and a water molecule. A system with a 'tweezers'-type shape has been found, where the excess electron is localized between two HF molecules in a ⋯FH·e·HF⋯ bridge.

AB - In this work, we have used theoretical ab initio calculations to design a molecular trap for an excess electron consisting of two chains of hydrogen-bonded HF molecules and a water molecule. A system with a 'tweezers'-type shape has been found, where the excess electron is localized between two HF molecules in a ⋯FH·e·HF⋯ bridge.

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An excess electron trapped in molecular tweezers: Ab initio study

Abstract

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