@article { ISI:000303437900009,
	title = {Mechanism and electronic transition in the Cl + O-3 -> ClO + O-2 reaction: On the fly dynamics simulations with multi-reference potentials},
	journal = {CHEMICAL PHYSICS LETTERS},
	volume = {535},
	year = {2012},
	month = {MAY 11},
	pages = {44-48},
	abstract = {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. (C) 2012 Elsevier B. V. All rights reserved.},
	issn = {0009-2614},
	doi = {10.1016/j.cplett.2012.03.068},
	author = {Kalinowski, Jaroslaw and Rasanen, Markku and Gerber, Robert Benny}
}
