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      SCOPUS KCI등재 SCIE

      Analysis of the Derivative Coupling Vector for the $1,2^2$ A' States of $H_3$ = Analysis of the Derivative Coupling Vector for the $1,2^2$ A' States of $H_3$

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      https://www.riss.kr/link?id=A101038544

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      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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      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 d...

      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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