Chemical Physics Letters, Vol.336, No.1-2, 135-142, 2001
Ab initio study of nonadiabatic coupling matrix elements between excited 2(2)A' and 3(2)A' electronic states of C2H
The conical intersection (CI) between the 2(2)A' and 3(2)A' electronic states of C2H occurring at the C-2v-symmetric geometry has been characterized by line integral calculations using ab initio nonadiabatic matrix coupling elements. The calculations confirmed that when a path surrounds this CI and does not approach, too closely, CIs formed by adjacent states, the line integral produces for the topological phase, the expected pi -value. Increasing the radius of the circle was accompanied by a decrease in the topological phase indicating on the existence of other CIs in the vicinity of the present one.