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Theoretical Chemistry Accounts

, Volume 98, Issue 4, pp 197–201 | Cite as

A criterion for the confluence of two seams of conical intersection in triatomic molecules

  • David R. Yarkony
Letter

Abstract.

It is shown that the cross product t I J (R x )≡g I J (R x h I J (R x ), where gτ I J (R)=(c I (R x )−c J \(\)(c I (R x )+c J (R x )), hτ 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 C2v2S+1A2S+1B seam of conical intersection, analogous to those recently found in AlH2 and CH2.

Key words:Conical intersection Noncrossing rule Accidental intersections Geometric phase effect Seams of intersection 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • David R. Yarkony
    • 1
  1. 1.Department of Chemistry, The Johns Hopkins University, Baltimore, MD 21218, USATP

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