Bulletin of the Korean Chemical Society

  • 제21권12호
  • /
  • Pages.1227-1232
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  • 2000
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Analysis of the Derivative Coupling Vector for the $1,2^2$ A' States of $H_3$

  • 발행 : 20001200
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초록

Near the conical intersection for the 1,2 $^{2}A'$ states of $H_3$ the derivative coupling vector is calculated and analyzed on the plane of internal coordinates, (U,V) or its polar coordinates $(S{\theta})$, 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 ${\theta}/2S$, 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.

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참고문헌

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