TY - JOUR
T1 - A dim calculation of three-dimensional potential-energy surfaces for X3 systems (X F, Br, I)
AU - Koshi, M.
AU - Ito, H.
AU - Matsui, Hiroyuki
PY - 1983/12/30
Y1 - 1983/12/30
N2 - Potential-energy surfaces for tri-halogen systems are calculated using a valence-bond diatomics-in-molecules (DIM) method. The calculations show that the exchange reactions, X2 + X → X + X2 (X F, Br, I), have potential barriers. The dependence of the energies and the positions of the saddle points on the bending angle is investigated. The transition-state geometries are found to be non-linear for all three systems.
AB - Potential-energy surfaces for tri-halogen systems are calculated using a valence-bond diatomics-in-molecules (DIM) method. The calculations show that the exchange reactions, X2 + X → X + X2 (X F, Br, I), have potential barriers. The dependence of the energies and the positions of the saddle points on the bending angle is investigated. The transition-state geometries are found to be non-linear for all three systems.
UR - http://www.scopus.com/inward/record.url?scp=48749147893&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(83)80377-7
DO - 10.1016/0009-2614(83)80377-7
M3 - Article
AN - SCOPUS:48749147893
SN - 0009-2614
VL - 103
SP - 180
EP - 186
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -