Cooperative effects in novel LiFHFLiFXF (X F, Cl, Br) clusters

Sean A.C. McDowell; Jerelle A. Joseph

doi:10.1063/1.4801863

Cooperative effects in novel LiFHFLiFXF (X F, Cl, Br) clusters

Sean A.C. McDowell, Jerelle A. Joseph

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

13 Scopus citations

Abstract

Highly stable trimeric clusters of general formula LiFHFLiFXF (X F, Cl, Br) are predicted computationally. These clusters involve a LiFXF dyad, with both the positively charged Li and negatively charged F atom of LiF non-covalently bonded to the X atom of XF. A third molecule (LiF or HF) is complexed to this dyad via ionic-type FLi and Li(H)F interactions to form a substantially stronger cluster.

Original language	English (US)
Article number	164313
Journal	Journal of Chemical Physics
Volume	138
Issue number	16
DOIs	https://doi.org/10.1063/1.4801863
State	Published - Apr 28 2013
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.4801863

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abstract = "Highly stable trimeric clusters of general formula LiFHFLiFXF (X F, Cl, Br) are predicted computationally. These clusters involve a LiFXF dyad, with both the positively charged Li and negatively charged F atom of LiF non-covalently bonded to the X atom of XF. A third molecule (LiF or HF) is complexed to this dyad via ionic-type FLi and Li(H)F interactions to form a substantially stronger cluster.",

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AU - Joseph, Jerelle A.

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N2 - Highly stable trimeric clusters of general formula LiFHFLiFXF (X F, Cl, Br) are predicted computationally. These clusters involve a LiFXF dyad, with both the positively charged Li and negatively charged F atom of LiF non-covalently bonded to the X atom of XF. A third molecule (LiF or HF) is complexed to this dyad via ionic-type FLi and Li(H)F interactions to form a substantially stronger cluster.

AB - Highly stable trimeric clusters of general formula LiFHFLiFXF (X F, Cl, Br) are predicted computationally. These clusters involve a LiFXF dyad, with both the positively charged Li and negatively charged F atom of LiF non-covalently bonded to the X atom of XF. A third molecule (LiF or HF) is complexed to this dyad via ionic-type FLi and Li(H)F interactions to form a substantially stronger cluster.

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Cooperative effects in novel LiFHFLiFXF (X F, Cl, Br) clusters

Abstract

All Science Journal Classification (ASJC) codes

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