화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.11, 4906-4912, 1999
Suppressing the geometric phase effect: Closely spaced seams of the conical intersection in Na-3(2 E-2('))
It is shown that for the Ex epsilon Jahn-Teller problem, the circulation, the line integral along a closed loop, of the actual, or an approximation to the, derivative coupling can be used to determine the number of closely spaced conical intersections in that closed loop. This approach has advantages over the use of the geometric phase theorem, which can only count conical intersections mod 2. The circulation is used to establish the locus of the seam of the conical intersection of the 2 E-2(') state of Na-3. It is found that in addition to the D-3h seam of the conical intersection, three symmetry equivalent seams with C-2v symmetry exist in close proximity to the D-3h seam. The three C-2v seams intersect the D-3h seam. The net geometric phase effect is largely suppressed and this ostensibly Jahn-Teller pair of electronic states is more like a Renner-Teller pair.