A global understanding of the geometric phase theorem associated with conical intersections is gained in terms of local properties of the Hamiltonian along the path actually traversed by means of a resolution of adiabatic states in terms of diabatic states. The analysis also answers certain questions that are left open by formulations in terms of intersection seams. It moreover leads to a method for determining the location of the adiabatic intersections.
REFERENCES
1.
G.
Herzberg
and H. C.
Longuet-Higgins
, Discuss. Faraday Soc.
35
, 77
(1963
);2.
3.
4.
5.
R. S. Mulliken and W. B. Person, Molecular Complexes (Wiley, New York, 1969);
6.
7.
We follow the formulations in the presentation of
G. J.
Atchity
, S. S.
Xantheas
, and K.
Ruedenberg
, J. Chem. Phys.
95
, 1862
(1991
), which also contains the references to the classical earlier work.8.
(a)
P. J.
Kuntz
, W. N.
Whitton
, I.
Paidarova
, and R.
Polak
, Can. J. Chem.
72
, 939
(1994
);(b)
G. J.
Atchity
, K.
Ruedenberg
, and A.
Nanayakkara
, Theor. Chem. Acc.
96
, 195
(1997
);(c)
N.
Matsunaga
and D. R.
Yarkony
, J. Chem. Phys.
107
, 7825
(1997
);(d)
G.
Chaban
, M. S.
Gordon
, and D. R.
Yarkony
, J. Phys. Chem. A
101
, 7953
(1997
).9.
Similar coordinates were used in Ref. 7.
10.
J.
Ivanic
, G. J.
Atchity
, and K.
Ruedenberg
, J. Chem. Phys.
107
, 4307
(1997
).
This content is only available via PDF.
© 1999 American Institute of Physics.
1999
American Institute of Physics
You do not currently have access to this content.