Chemical pathways in ultracold reactions of SrF molecules

Edmund R. Meyer; John L. Bohn

doi:10.1103/PhysRevA.83.032714

Chemical pathways in ultracold reactions of SrF molecules

Edmund R. Meyer
, John L. Bohn

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

21 Scopus citations

Abstract

We present a theoretical investigation of the chemical reaction SrF + SrF → products, focusing on reactions at ultralow temperatures. We find that bond swapping SrF + SrF → Sr₂ + F₂ is energetically forbidden at these temperatures. Rather, the only energetically allowed reaction is SrF + SrF → SrF₂ + Sr, and even then only singlet states of the SrF₂ trimer can form. A calculation along a reduced reaction path demonstrates that this abstraction reaction is barrierless and proceeds by one SrF molecule "handing off" a fluorine atom to the other molecule.

Original language	English
Article number	032714
Journal	Physical Review A - Atomic, Molecular, and Optical Physics
Volume	83
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevA.83.032714
State	Published - Mar 23 2011
Externally published	Yes

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10.1103/PhysRevA.83.032714

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title = "Chemical pathways in ultracold reactions of SrF molecules",

abstract = "We present a theoretical investigation of the chemical reaction SrF + SrF → products, focusing on reactions at ultralow temperatures. We find that bond swapping SrF + SrF → Sr2 + F2 is energetically forbidden at these temperatures. Rather, the only energetically allowed reaction is SrF + SrF → SrF2 + Sr, and even then only singlet states of the SrF2 trimer can form. A calculation along a reduced reaction path demonstrates that this abstraction reaction is barrierless and proceeds by one SrF molecule {"}handing off{"} a fluorine atom to the other molecule.",

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AU - Bohn, John L.

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N2 - We present a theoretical investigation of the chemical reaction SrF + SrF → products, focusing on reactions at ultralow temperatures. We find that bond swapping SrF + SrF → Sr2 + F2 is energetically forbidden at these temperatures. Rather, the only energetically allowed reaction is SrF + SrF → SrF2 + Sr, and even then only singlet states of the SrF2 trimer can form. A calculation along a reduced reaction path demonstrates that this abstraction reaction is barrierless and proceeds by one SrF molecule "handing off" a fluorine atom to the other molecule.

AB - We present a theoretical investigation of the chemical reaction SrF + SrF → products, focusing on reactions at ultralow temperatures. We find that bond swapping SrF + SrF → Sr2 + F2 is energetically forbidden at these temperatures. Rather, the only energetically allowed reaction is SrF + SrF → SrF2 + Sr, and even then only singlet states of the SrF2 trimer can form. A calculation along a reduced reaction path demonstrates that this abstraction reaction is barrierless and proceeds by one SrF molecule "handing off" a fluorine atom to the other molecule.

UR - https://www.scopus.com/pages/publications/79952966044

U2 - 10.1103/PhysRevA.83.032714

DO - 10.1103/PhysRevA.83.032714

M3 - Article

AN - SCOPUS:79952966044

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JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

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Chemical pathways in ultracold reactions of SrF molecules

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