A criterion for the confluence of two seams of conical intersection in triatomic molecules |
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Authors: | David R Yarkony |
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Institution: | (1) Department of Chemistry, The Johns Hopkins University, Baltimore, MD 21218, USA, TP |
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Abstract: | It is shown that the cross product t
I
J
(R
x
)≡g
I
J
(R
x
)×h
I
J
(R
x
), where g
τ
I
J
(R)=(c
I
(R
x
)−c
J
(c
I
(R
x
)+c
J
(R
x
)), h
τ
I
J
(R)=c
I
(R
x
)†
c
J
(R
x
), τ is an internal nuclear coordinate, the c
I
(R) satisfy H(R)−E
I
(R)]c
I
(R)=0 and H(R) is the electronic Hamiltonian matrix, is a unique property of a conical intersection at R
x
. t
I
J
(R
x
)=0 when R
x
is located at the intersection of two (or more) seams of conical intersection. This criterion for an intersection of two
seams of conical intersection has important implications for algorithms that seek to locate such points. Here it␣is␣used to
analyze the trifurcation of a generic C2v
2S+1
A−2S+1
B seam of conical intersection, analogous to those recently found in AlH2 and CH2.
Received: 31 July 1997 / Accepted: 27 August 1997 |
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Keywords: | :Conical intersection Noncrossing rule Accidental intersections Geometric phase effect Seams of intersection |
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