TY - JOUR
T1 - Chemical pathways in ultracold reactions of SrF molecules
AU - Meyer, Edmund R.
AU - Bohn, John L.
PY - 2011/3/23
Y1 - 2011/3/23
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 - http://www.scopus.com/inward/record.url?scp=79952966044&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.83.032714
DO - 10.1103/PhysRevA.83.032714
M3 - Article
AN - SCOPUS:79952966044
SN - 1050-2947
VL - 83
JO - Physical Review A - Atomic, Molecular, and Optical Physics
JF - Physical Review A - Atomic, Molecular, and Optical Physics
IS - 3
M1 - 032714
ER -