TY - JOUR
T1 - Mechanism and electronic transition in the Cl + O 3 → ClO + O 2 reaction
T2 - On the fly dynamics simulations with multi-reference potentials
AU - Kalinowski, Jaroslaw
AU - Räsänen, Markku
AU - Gerber, Robert Benny
PY - 2012/5/11
Y1 - 2012/5/11
N2 - A mechanistic study of the reaction Cl+O 3→ClO+O 2 at the high level of multi-reference DET-MRPT2 theory for both the static reaction path and the dynamics is presented. It is found that a spin-flip takes place along the computed dynamical path, a point neglected in previous studies. The time scale of the spin-flip is estimated from the dynamics. The algorithmic improvements that make possible the high-level multi-reference dynamics simulation are briefly discussed.
AB - A mechanistic study of the reaction Cl+O 3→ClO+O 2 at the high level of multi-reference DET-MRPT2 theory for both the static reaction path and the dynamics is presented. It is found that a spin-flip takes place along the computed dynamical path, a point neglected in previous studies. The time scale of the spin-flip is estimated from the dynamics. The algorithmic improvements that make possible the high-level multi-reference dynamics simulation are briefly discussed.
UR - http://www.scopus.com/inward/record.url?scp=84860307405&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2012.03.068
DO - 10.1016/j.cplett.2012.03.068
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AN - SCOPUS:84860307405
SN - 0009-2614
VL - 535
SP - 44
EP - 48
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -