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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 12
BKCSDE 21(12)
December 20, 2000 

Analysis of the Derivative Coupling Vector for the 1,22 A' States of H3
Seungsuk Han
Near the conical intersection for the 1,22 A' states of H₃ the derivative coupling vector is calculated and analyzed on the plane of internal coordinates, (U,V) or its polar coordinates (S, Θ), based on the squares of the internuclear distances. It is shown that in the vicinity of the conical intersection the derivative coupling vector behaves like Θ/2S, which is responsible for the sign changes of the real-valued electronic wave function when the nuclear configuration traverses a closed path enclosing a conical intersection. The analytic property of the wave functions is studied and especially the observation of the sign change in the configuration state function (CSF) coefficients of the real-valued electronic wave functions is demonstrated.
1227 - 1232
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