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

VL - 103

SP - 180

EP - 186

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 3

ER -